(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C23H23ClN4O2 — CID 42376951

IUPAC(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3Cc2cccn2-c2ccc(Cl)cn2)c(C)c1
InChIInChI=1S/C23H23ClN4O2/c1-15-10-19(30-2)6-7-20(15)28-18-11-21(23(28)29)26(14-18)13-17-4-3-9-27(17)22-8-5-16(24)12-25-22/h3-10,12,18,21H,11,13-14H2,1-2H3/t18-,21-/m0/s1
InChIKeyQFBNKGFHDCDRLF-RXVVDRJESA-N
MW422.92 g/mol
LogP3.83
Rot. Bonds5

About (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42376951) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42376951
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3Cc2cccn2-c2ccc(Cl)cn2)c(C)c1
InChIInChI=1S/C23H23ClN4O2/c1-15-10-19(30-2)6-7-20(15)28-18-11-21(23(28)29)26(14-18)13-17-4-3-9-27(17)22-8-5-16(24)12-25-22/h3-10,12,18,21H,11,13-14H2,1-2H3/t18-,21-/m0/s1
InChIKeyQFBNKGFHDCDRLF-RXVVDRJESA-N
XLogP3.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42376951) is (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3Cc2cccn2-c2ccc(Cl)cn2)c(C)c1.
What is the InChIKey of (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is QFBNKGFHDCDRLF-RXVVDRJESA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15-10-19(30-2)6-7-20(15)28-18-11-21(23(28)29)26(14-18)13-17-4-3-9-27(17)22-8-5-16(24)12-25-22/h3-10,12,18,21H,11,13-14H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 422.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42376951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).