N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide

C21H26N4O5 — CID 165420051

IUPACN-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cc[nH]c1)CCCCNC2=O
InChIInChI=1S/C21H26N4O5/c1-29-15-5-6-16-18(12-15)30-11-10-24-21(28)17(4-2-3-8-23-20(16)27)25-19(26)14-7-9-22-13-14/h5-7,9,12-13,17,22H,2-4,8,10-11H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyYIYVSCHAJRVNFK-KRWDZBQOSA-N
MW414.46 g/mol
LogP1.23
Rot. Bonds3

About N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide

N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide (PubChem CID 165420051) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide
PubChem CID165420051
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cc[nH]c1)CCCCNC2=O
InChIInChI=1S/C21H26N4O5/c1-29-15-5-6-16-18(12-15)30-11-10-24-21(28)17(4-2-3-8-23-20(16)27)25-19(26)14-7-9-22-13-14/h5-7,9,12-13,17,22H,2-4,8,10-11H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyYIYVSCHAJRVNFK-KRWDZBQOSA-N
XLogP1.23
TPSA121.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide
CID 165422034
2-methoxy-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methylpropanamide
CID 165422178
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
CID 165426150
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 165428914
(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide
CID 165420567
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
CID 165420143
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 165421040
2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
CID 165420721
formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide
CID 171322828
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 165420363
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide
CID 95122255

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide (CID 165420051) is N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cc[nH]c1)CCCCNC2=O.
What is the InChIKey of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is YIYVSCHAJRVNFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-29-15-5-6-16-18(12-15)30-11-10-24-21(28)17(4-2-3-8-23-20(16)27)25-19(26)14-7-9-22-13-14/h5-7,9,12-13,17,22H,2-4,8,10-11H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t17-/m0/s1.
What are the key properties of N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide?
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 165420051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).