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

About 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

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 (PubChem CID 122550827) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	122550827
Molecular Formula	C33H38N6O3
Molecular Weight	566.71 g/mol
Exact Mass	566.30
IUPAC Name	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
SMILES	C=CC(=O)N1CCCC(CC(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChI	InChI=1S/C33H38N6O3/c1-3-32(41)39-15-8-9-24(23-39)19-31(40)35-27-17-25-18-28(21-27)36-33-34-13-12-30(37-33)26-10-7-11-29(20-26)42-16-6-4-5-14-38(2)22-25/h3-5,7,10-13,17-18,20-21,24H,1,6,8-9,14-16,19,22-23H2,2H3,(H,35,40)(H,34,36,37)/b5-4-
InChIKey	HPAPGJNKVBGLGD-PLNGDYQASA-N
XLogP	5.41
TPSA	99.69 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCCC(CC(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.

What is the InChIKey of 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?

The InChIKey is HPAPGJNKVBGLGD-PLNGDYQASA-N. The full InChI is InChI=1S/C33H38N6O3/c1-3-32(41)39-15-8-9-24(23-39)19-31(40)35-27-17-25-18-28(21-27)36-33-34-13-12-30(37-33)26-10-7-11-29(20-26)42-16-6-4-5-14-38(2)22-25/h3-5,7,10-13,17-18,20-21,24H,1,6,8-9,14-16,19,22-23H2,2H3,(H,35,40)(H,34,36,37)/b5-4-.

What are the key properties of 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?

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 has a molecular weight of 566.71 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122550827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).