N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide

C36H45N5O8 — CID 54615878

About N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide

N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (PubChem CID 54615878) has the molecular formula C36H45N5O8 and a molecular weight of 675.78 g/mol. Its IUPAC name is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• PubChem CID: 54615878
• Molecular Formula: C36H45N5O8
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.33
• IUPAC Name: N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O
• InChI: InChI=1S/C36H45N5O8/c1-23-19-41(24(2)21-42)35(44)29-17-27(38-34(43)26-12-14-37-15-13-26)8-10-30(29)49-25(3)7-5-6-16-46-33(23)20-40(4)36(45)39-28-9-11-31-32(18-28)48-22-47-31/h8-15,17-18,23-25,33,42H,5-7,16,19-22H2,1-4H3,(H,38,43)(H,39,45)/t23-,24+,25-,33+/m0/s1
• InChIKey: HFKGGHVJJVKTJL-CVBAWMJOSA-N
• XLogP: 5.02
• TPSA: 151.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (CID 54615878) is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O.

What is the InChIKey of N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

The InChIKey is HFKGGHVJJVKTJL-CVBAWMJOSA-N. The full InChI is InChI=1S/C36H45N5O8/c1-23-19-41(24(2)21-42)35(44)29-17-27(38-34(43)26-12-14-37-15-13-26)8-10-30(29)49-25(3)7-5-6-16-46-33(23)20-40(4)36(45)39-28-9-11-31-32(18-28)48-22-47-31/h8-15,17-18,23-25,33,42H,5-7,16,19-22H2,1-4H3,(H,38,43)(H,39,45)/t23-,24+,25-,33+/m0/s1.

What are the key properties of N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide has a molecular weight of 675.78 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54615878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).