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

C21H27N5O — CID 58317600

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C)c3c2C(=O)NC3)c1
InChIInChI=1S/C21H27N5O/c1-12-6-5-7-14(10-12)24-20-18-15(11-23-21(18)27)13(2)19(26-20)25-17-9-4-3-8-16(17)22/h5-7,10,16-17H,3-4,8-9,11,22H2,1-2H3,(H,23,27)(H2,24,25,26)/t16-,17+/m0/s1
InChIKeyAJASROCNLFYWOD-DLBZAZTESA-N
MW365.48 g/mol
LogP3.37
Rot. Bonds4

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317600) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317600
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C)c3c2C(=O)NC3)c1
InChIInChI=1S/C21H27N5O/c1-12-6-5-7-14(10-12)24-20-18-15(11-23-21(18)27)13(2)19(26-20)25-17-9-4-3-8-16(17)22/h5-7,10,16-17H,3-4,8-9,11,22H2,1-2H3,(H,23,27)(H2,24,25,26)/t16-,17+/m0/s1
InChIKeyAJASROCNLFYWOD-DLBZAZTESA-N
XLogP3.37
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.37
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-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 58317600) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-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-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C)c3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is AJASROCNLFYWOD-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27N5O/c1-12-6-5-7-14(10-12)24-20-18-15(11-23-21(18)27)13(2)19(26-20)25-17-9-4-3-8-16(17)22/h5-7,10,16-17H,3-4,8-9,11,22H2,1-2H3,(H,23,27)(H2,24,25,26)/t16-,17+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 365.48 g/mol, XLogP of 3.37, 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-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).