(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C23H31ClN4O5 — CID 133070333

IUPAC(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESC[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2=O)CC(=O)N1
InChIInChI=1S/C23H31ClN4O5/c1-16-15-33-19-7-6-17(24)13-18(19)23(32)25-9-2-3-10-28(14-20(29)26-16)22(31)8-12-27-11-4-5-21(27)30/h6-7,13,16H,2-5,8-12,14-15H2,1H3,(H,25,32)(H,26,29)/t16-/m0/s1
InChIKeyGDMSRXAFOYZCPF-INIZCTEOSA-N
MW478.98 g/mol
LogP1.59
Rot. Bonds3

About (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133070333) has the molecular formula C23H31ClN4O5 and a molecular weight of 478.98 g/mol. Its IUPAC name is (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133070333
Molecular FormulaC23H31ClN4O5
Molecular Weight478.98 g/mol
Exact Mass478.20
IUPAC Name(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESC[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2=O)CC(=O)N1
InChIInChI=1S/C23H31ClN4O5/c1-16-15-33-19-7-6-17(24)13-18(19)23(32)25-9-2-3-10-28(14-20(29)26-16)22(31)8-12-27-11-4-5-21(27)30/h6-7,13,16H,2-5,8-12,14-15H2,1H3,(H,25,32)(H,26,29)/t16-/m0/s1
InChIKeyGDMSRXAFOYZCPF-INIZCTEOSA-N
XLogP1.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133070333) is (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2=O)CC(=O)N1.
What is the InChIKey of (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is GDMSRXAFOYZCPF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31ClN4O5/c1-16-15-33-19-7-6-17(24)13-18(19)23(32)25-9-2-3-10-28(14-20(29)26-16)22(31)8-12-27-11-4-5-21(27)30/h6-7,13,16H,2-5,8-12,14-15H2,1H3,(H,25,32)(H,26,29)/t16-/m0/s1.
What are the key properties of (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 478.98 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133070333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).