2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C27H29ClN6O2S — CID 136511260

IUPAC2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C27H29ClN6O2S/c1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25/h4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35)/t16-/m0/s1
InChIKeyCOLPYVAVNIYJMT-INIZCTEOSA-N
MW537.09 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 136511260) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID136511260
Molecular FormulaC27H29ClN6O2S
Molecular Weight537.09 g/mol
Exact Mass536.18
IUPAC Name2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C27H29ClN6O2S/c1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25/h4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35)/t16-/m0/s1
InChIKeyCOLPYVAVNIYJMT-INIZCTEOSA-N
XLogP4.73
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.09
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 136511260) is 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is C[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.
What is the InChIKey of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is COLPYVAVNIYJMT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25/h4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35)/t16-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 537.09 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 136511260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).