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

C23H28N6O5 — CID 165421040

IUPACN-[(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
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cnn3ccn(C)c13)CCCCNC2=O
InChIInChI=1S/C23H28N6O5/c1-28-10-11-29-23(28)17(14-26-29)21(31)27-18-5-3-4-8-24-20(30)16-7-6-15(33-2)13-19(16)34-12-9-25-22(18)32/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,24,30)(H,25,32)(H,27,31)/t18-/m0/s1
InChIKeyZZRGEKMUGHDRMO-SFHVURJKSA-N
MW468.51 g/mol
LogP0.89
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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

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 (PubChem CID 165421040) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 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]-1-methylimidazo[2,1-e]pyrazole-7-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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
PubChem CID165421040
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC NameN-[(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
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cnn3ccn(C)c13)CCCCNC2=O
InChIInChI=1S/C23H28N6O5/c1-28-10-11-29-23(28)17(14-26-29)21(31)27-18-5-3-4-8-24-20(30)16-7-6-15(33-2)13-19(16)34-12-9-25-22(18)32/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,24,30)(H,25,32)(H,27,31)/t18-/m0/s1
InChIKeyZZRGEKMUGHDRMO-SFHVURJKSA-N
XLogP0.89
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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]-1-methylimidazo[2,1-e]pyrazole-7-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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (CID 165421040) is 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.
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]-1-methylimidazo[2,1-e]pyrazole-7-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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)c1cnn3ccn(C)c13)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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The InChIKey is ZZRGEKMUGHDRMO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-28-10-11-29-23(28)17(14-26-29)21(31)27-18-5-3-4-8-24-20(30)16-7-6-15(33-2)13-19(16)34-12-9-25-22(18)32/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,24,30)(H,25,32)(H,27,31)/t18-/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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
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 has a molecular weight of 468.51 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 165421040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).