3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C27H38N4O3 — CID 69076935

IUPAC3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC(C)C1N(C(=O)N2CCC[C@H](CN(C)C)C2)C=C(C(=O)O)c2[nH]c3ccccc3c2C1(C)C
InChIInChI=1S/C27H38N4O3/c1-17(2)24-27(3,4)22-19-11-7-8-12-21(19)28-23(22)20(25(32)33)16-31(24)26(34)30-13-9-10-18(15-30)14-29(5)6/h7-8,11-12,16-18,24,28H,9-10,13-15H2,1-6H3,(H,32,33)/t18-,24?/m1/s1
InChIKeyMSHKKCNOXKVHGF-QFADGXAASA-N
MW466.63 g/mol
LogP4.60
Rot. Bonds4

About 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 69076935) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID69076935
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC(C)C1N(C(=O)N2CCC[C@H](CN(C)C)C2)C=C(C(=O)O)c2[nH]c3ccccc3c2C1(C)C
InChIInChI=1S/C27H38N4O3/c1-17(2)24-27(3,4)22-19-11-7-8-12-21(19)28-23(22)20(25(32)33)16-31(24)26(34)30-13-9-10-18(15-30)14-29(5)6/h7-8,11-12,16-18,24,28H,9-10,13-15H2,1-6H3,(H,32,33)/t18-,24?/m1/s1
InChIKeyMSHKKCNOXKVHGF-QFADGXAASA-N
XLogP4.60
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid 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

3-[3-[3-(dimethylamino)propoxymethyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69080171
3-(4-ethylpiperazine-1-carbonyl)-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69079299
1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177613
3-(2,3-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177927
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633659
1-[3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 110246207
propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate
CID 71188685
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
2-methyl-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
CID 166310383
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
(2R)-N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 11113984

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 69076935) is 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CC(C)C1N(C(=O)N2CCC[C@H](CN(C)C)C2)C=C(C(=O)O)c2[nH]c3ccccc3c2C1(C)C.
What is the InChIKey of 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is MSHKKCNOXKVHGF-QFADGXAASA-N. The full InChI is InChI=1S/C27H38N4O3/c1-17(2)24-27(3,4)22-19-11-7-8-12-21(19)28-23(22)20(25(32)33)16-31(24)26(34)30-13-9-10-18(15-30)14-29(5)6/h7-8,11-12,16-18,24,28H,9-10,13-15H2,1-6H3,(H,32,33)/t18-,24?/m1/s1.
What are the key properties of 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 466.63 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(dimethylamino)methyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 69076935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).