1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide

C33H38N6O3 — CID 137466051

IUPAC1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide
SMILESC=N/C1=N/C(=C\C)c2cccc(c2)OCC/C=C/CN(C)Cc2cc(NC(=O)C3CCN(C(=O)C#CC)C3)cc(c2)N1
InChIInChI=1S/C33H38N6O3/c1-5-11-31(40)39-16-14-26(23-39)32(41)35-27-18-24-19-28(21-27)36-33(34-3)37-30(6-2)25-12-10-13-29(20-25)42-17-9-7-8-15-38(4)22-24/h6-8,10,12-13,18-21,26H,3,9,14-17,22-23H2,1-2,4H3,(H,35,41)(H,36,37)/b8-7+,30-6-
InChIKeySHBZBABQARLSPU-UOIDPGQISA-N
MW566.71 g/mol
LogP4.80
Rot. Bonds2

About 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide

1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide (PubChem CID 137466051) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide
PubChem CID137466051
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide
SMILESC=N/C1=N/C(=C\C)c2cccc(c2)OCC/C=C/CN(C)Cc2cc(NC(=O)C3CCN(C(=O)C#CC)C3)cc(c2)N1
InChIInChI=1S/C33H38N6O3/c1-5-11-31(40)39-16-14-26(23-39)32(41)35-27-18-24-19-28(21-27)36-33(34-3)37-30(6-2)25-12-10-13-29(20-25)42-17-9-7-8-15-38(4)22-24/h6-8,10,12-13,18-21,26H,3,9,14-17,22-23H2,1-2,4H3,(H,35,41)(H,36,37)/b8-7+,30-6-
InChIKeySHBZBABQARLSPU-UOIDPGQISA-N
XLogP4.80
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 122550752
2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
CID 134166188
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-1-prop-2-ynoylazetidine-3-carboxamide
CID 155135970
1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 158924000
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-2-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 122550827
3-(but-2-ynoylamino)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 159251835
1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 159924936
N-[(16E)-14-methyl-20-oxa-3,5,7,14,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
CID 134166162
N-[1-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]azetidin-3-yl]prop-2-enamide;1-[1-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]piperidin-4-yl]but-3-en-2-one;N-[1-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]piperidin-3-yl]prop-2-enamide;N-[1-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]pyrrolidin-3-yl]prop-2-enamide;1-[3-[[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one;1-[4-[[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one;1-[3-[[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 160625791
1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one
CID 122550875
(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
CID 16739811
(3R)-1-but-2-ynoyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
CID 25492836

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide (CID 137466051) is 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide is C=N/C1=N/C(=C\C)c2cccc(c2)OCC/C=C/CN(C)Cc2cc(NC(=O)C3CCN(C(=O)C#CC)C3)cc(c2)N1.
What is the InChIKey of 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide?
The InChIKey is SHBZBABQARLSPU-UOIDPGQISA-N. The full InChI is InChI=1S/C33H38N6O3/c1-5-11-31(40)39-16-14-26(23-39)32(41)35-27-18-24-19-28(21-27)36-33(34-3)37-30(6-2)25-12-10-13-29(20-25)42-17-9-7-8-15-38(4)22-24/h6-8,10,12-13,18-21,26H,3,9,14-17,22-23H2,1-2,4H3,(H,35,41)(H,36,37)/b8-7+,30-6-.
What are the key properties of 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide?
1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-N-[(5Z,14E)-5-ethylidene-17-methyl-3-(methylideneamino)-11-oxa-2,4,17-triazatricyclo[17.3.1.16,10]tetracosa-1(22),3,6(24),7,9,14,19(23),20-octaen-21-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 137466051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).