6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H24ClN5O — CID 53250672

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Cl)c3c2C(=O)NC3)c1
InChIInChI=1S/C20H24ClN5O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)27)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9,14-15H,2-3,7-8,10,22H2,1H3,(H,23,27)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyQGIZHMIRSUGPQA-LSDHHAIUSA-N
MW385.90 g/mol
LogP3.71
Rot. Bonds4

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53250672) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53250672
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Cl)c3c2C(=O)NC3)c1
InChIInChI=1S/C20H24ClN5O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)27)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9,14-15H,2-3,7-8,10,22H2,1H3,(H,23,27)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyQGIZHMIRSUGPQA-LSDHHAIUSA-N
XLogP3.71
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53250672) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Cl)c3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is QGIZHMIRSUGPQA-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)27)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9,14-15H,2-3,7-8,10,22H2,1H3,(H,23,27)(H2,24,25,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 385.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-chloro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53250672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).