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

C34H43N5O6 — CID 44617229

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

N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (PubChem CID 44617229) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• PubChem CID: 44617229
• Molecular Formula: C34H43N5O6
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.32
• IUPAC Name: N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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)c2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O
• InChI: InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25-,31-/m0/s1
• InChIKey: INBITKGVNBCCNN-PBANKSGMSA-N
• XLogP: 4.30
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (CID 44617229) is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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)c2ccncc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O.

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

The InChIKey is INBITKGVNBCCNN-PBANKSGMSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25-,31-/m0/s1.

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

N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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 617.75 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-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 44617229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).