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

C32H31N7O3 — CID 134166162

IUPACN-[(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
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncnc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C32H31N7O3/c1-3-29(40)35-25-12-10-23(11-13-25)31(41)36-26-16-22-17-27(19-26)37-32-34-21-33-30(38-32)24-8-7-9-28(18-24)42-15-6-4-5-14-39(2)20-22/h3-5,7-13,16-19,21H,1,6,14-15,20H2,2H3,(H,35,40)(H,36,41)(H,33,34,37,38)/b5-4-
InChIKeyVLTQUPKHKZFBTJ-PLNGDYQASA-N
MW561.65 g/mol
LogP5.43
Rot. Bonds4

About 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

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 (PubChem CID 134166162) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134166162
Molecular FormulaC32H31N7O3
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC NameN-[(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
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncnc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C32H31N7O3/c1-3-29(40)35-25-12-10-23(11-13-25)31(41)36-26-16-22-17-27(19-26)37-32-34-21-33-30(38-32)24-8-7-9-28(18-24)42-15-6-4-5-14-39(2)20-22/h3-5,7-13,16-19,21H,1,6,14-15,20H2,2H3,(H,35,40)(H,36,41)(H,33,34,37,38)/b5-4-
InChIKeyVLTQUPKHKZFBTJ-PLNGDYQASA-N
XLogP5.43
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncnc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.
What is the InChIKey of 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?
The InChIKey is VLTQUPKHKZFBTJ-PLNGDYQASA-N. The full InChI is InChI=1S/C32H31N7O3/c1-3-29(40)35-25-12-10-23(11-13-25)31(41)36-26-16-22-17-27(19-26)37-32-34-21-33-30(38-32)24-8-7-9-28(18-24)42-15-6-4-5-14-39(2)20-22/h3-5,7-13,16-19,21H,1,6,14-15,20H2,2H3,(H,35,40)(H,36,41)(H,33,34,37,38)/b5-4-.
What are the key properties of 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?
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 has a molecular weight of 561.65 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134166162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).