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

C20H25N5O — CID 53251953

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H25N5O/c1-12-5-4-6-14(9-12)23-19-18-13(11-22-20(18)26)10-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-10,15-16H,2-3,7-8,11,21H2,1H3,(H,22,26)(H2,23,24,25)/t15-,16+/m0/s1
InChIKeyUITJPHZNGQVUHM-JKSUJKDBSA-N
MW351.45 g/mol
LogP3.06
Rot. Bonds4

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53251953) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53251953
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H25N5O/c1-12-5-4-6-14(9-12)23-19-18-13(11-22-20(18)26)10-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-10,15-16H,2-3,7-8,11,21H2,1H3,(H,22,26)(H2,23,24,25)/t15-,16+/m0/s1
InChIKeyUITJPHZNGQVUHM-JKSUJKDBSA-N
XLogP3.06
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.06
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]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53251953) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is UITJPHZNGQVUHM-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25N5O/c1-12-5-4-6-14(9-12)23-19-18-13(11-22-20(18)26)10-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-10,15-16H,2-3,7-8,11,21H2,1H3,(H,22,26)(H2,23,24,25)/t15-,16+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 351.45 g/mol, XLogP of 3.06, 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]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53251953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).