4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one

C28H37N3O — CID 22857192

IUPAC4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one
SMILESCN1c2ccccc2[C@H]2CCN(CCC(C(=O)N3CCCCCC3)c3ccccc3)C[C@H]21
InChIInChI=1S/C28H37N3O/c1-29-26-14-8-7-13-24(26)25-16-20-30(21-27(25)29)19-15-23(22-11-5-4-6-12-22)28(32)31-17-9-2-3-10-18-31/h4-8,11-14,23,25,27H,2-3,9-10,15-21H2,1H3/t23?,25-,27-/m1/s1
InChIKeyCSBHMZKUUHZRLZ-APMJBHHHSA-N
MW431.62 g/mol
LogP4.87
Rot. Bonds5

About 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one

4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one (PubChem CID 22857192) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one
PubChem CID22857192
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one
SMILESCN1c2ccccc2[C@H]2CCN(CCC(C(=O)N3CCCCCC3)c3ccccc3)C[C@H]21
InChIInChI=1S/C28H37N3O/c1-29-26-14-8-7-13-24(26)25-16-20-30(21-27(25)29)19-15-23(22-11-5-4-6-12-22)28(32)31-17-9-2-3-10-18-31/h4-8,11-14,23,25,27H,2-3,9-10,15-21H2,1H3/t23?,25-,27-/m1/s1
InChIKeyCSBHMZKUUHZRLZ-APMJBHHHSA-N
XLogP4.87
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-4-(9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl)-2-phenylbutan-1-one
CID 22401186
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
CID 57118187
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 67694658
1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 23202041
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 43013126
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one (CID 22857192) is 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one is CN1c2ccccc2[C@H]2CCN(CCC(C(=O)N3CCCCCC3)c3ccccc3)C[C@H]21.
What is the InChIKey of 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one?
The InChIKey is CSBHMZKUUHZRLZ-APMJBHHHSA-N. The full InChI is InChI=1S/C28H37N3O/c1-29-26-14-8-7-13-24(26)25-16-20-30(21-27(25)29)19-15-23(22-11-5-4-6-12-22)28(32)31-17-9-2-3-10-18-31/h4-8,11-14,23,25,27H,2-3,9-10,15-21H2,1H3/t23?,25-,27-/m1/s1.
What are the key properties of 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one?
4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one has a molecular weight of 431.62 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 22857192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).