(7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C22H25N5O — CID 175942074

IUPAC(7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCn1nc(N)c2c(-c3ccc(N)cc3)cc([C@@H]3CCN4C(=O)CC[C@H]4C3)cc21
InChIInChI=1S/C22H25N5O/c1-26-19-12-15(14-8-9-27-17(10-14)6-7-20(27)28)11-18(21(19)22(24)25-26)13-2-4-16(23)5-3-13/h2-5,11-12,14,17H,6-10,23H2,1H3,(H2,24,25)/t14-,17+/m1/s1
InChIKeyXPIOQGNDWQFSDP-PBHICJAKSA-N
MW375.48 g/mol
LogP3.27
Rot. Bonds2

About (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 175942074) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID175942074
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCn1nc(N)c2c(-c3ccc(N)cc3)cc([C@@H]3CCN4C(=O)CC[C@H]4C3)cc21
InChIInChI=1S/C22H25N5O/c1-26-19-12-15(14-8-9-27-17(10-14)6-7-20(27)28)11-18(21(19)22(24)25-26)13-2-4-16(23)5-3-13/h2-5,11-12,14,17H,6-10,23H2,1H3,(H2,24,25)/t14-,17+/m1/s1
InChIKeyXPIOQGNDWQFSDP-PBHICJAKSA-N
XLogP3.27
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(7S,8aR)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 175942098
1-[4-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 175884172
(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 175942089
2-(4-aminophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856422
(7S,8aR)-7-fluoro-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 45090648
7-[4-(8-methylquinolin-7-yl)phenoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 175917864
2-(4-amino-1-methylpyrazole-5-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857155
2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855367
2-(4-amino-3-methylphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856630
1-methyl-4-phenyl-6-(2-phenylcyclopropyl)pyrazolo[5,4-b]pyridin-3-amine
CID 141201294
2-(7-aminoquinolin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103001618
2-(6-amino-2-propylpyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863604

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 175942074) is (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Cn1nc(N)c2c(-c3ccc(N)cc3)cc([C@@H]3CCN4C(=O)CC[C@H]4C3)cc21.
What is the InChIKey of (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is XPIOQGNDWQFSDP-PBHICJAKSA-N. The full InChI is InChI=1S/C22H25N5O/c1-26-19-12-15(14-8-9-27-17(10-14)6-7-20(27)28)11-18(21(19)22(24)25-26)13-2-4-16(23)5-3-13/h2-5,11-12,14,17H,6-10,23H2,1H3,(H2,24,25)/t14-,17+/m1/s1.
What are the key properties of (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 375.48 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[3-amino-4-(4-aminophenyl)-1-methylindazol-6-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 175942074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).