[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C28H31FN6O — CID 138496355

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESCN1CCn2c(-c3cc4cc(F)ccc4n3CC3CC3)nc3cc(C(=O)N4CCC[C@@H](N)C4)cc1c32
InChIInChI=1S/C28H31FN6O/c1-32-9-10-34-26-22(12-19(14-24(26)32)28(36)33-8-2-3-21(30)16-33)31-27(34)25-13-18-11-20(29)6-7-23(18)35(25)15-17-4-5-17/h6-7,11-14,17,21H,2-5,8-10,15-16,30H2,1H3/t21-/m1/s1
InChIKeyLWDQQKOTUJZJHZ-OAQYLSRUSA-N
MW486.60 g/mol
LogP4.22
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 138496355) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID138496355
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESCN1CCn2c(-c3cc4cc(F)ccc4n3CC3CC3)nc3cc(C(=O)N4CCC[C@@H](N)C4)cc1c32
InChIInChI=1S/C28H31FN6O/c1-32-9-10-34-26-22(12-19(14-24(26)32)28(36)33-8-2-3-21(30)16-33)31-27(34)25-13-18-11-20(29)6-7-23(18)35(25)15-17-4-5-17/h6-7,11-14,17,21H,2-5,8-10,15-16,30H2,1H3/t21-/m1/s1
InChIKeyLWDQQKOTUJZJHZ-OAQYLSRUSA-N
XLogP4.22
TPSA72.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138491432
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylimidazo[1,2-a]pyridin-7-yl]methanone
CID 138578778
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoroindol-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
CID 129223753
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
CID 134481914
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
(3-aminopiperidin-1-yl)-[2-[5,6-difluoro-1-(2-methoxyethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 174227313
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 158037160
6-(3-aminopiperidine-1-carbonyl)-2-(1-ethylindol-2-yl)-3-methylbenzimidazole-4-carbonitrile
CID 122703018
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
CID 166764349

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 138496355) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is CN1CCn2c(-c3cc4cc(F)ccc4n3CC3CC3)nc3cc(C(=O)N4CCC[C@@H](N)C4)cc1c32.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is LWDQQKOTUJZJHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31FN6O/c1-32-9-10-34-26-22(12-19(14-24(26)32)28(36)33-8-2-3-21(30)16-33)31-27(34)25-13-18-11-20(29)6-7-23(18)35(25)15-17-4-5-17/h6-7,11-14,17,21H,2-5,8-10,15-16,30H2,1H3/t21-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 486.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 138496355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).