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

C30H44N4O4 — CID 69080171

IUPAC3-[3-[3-(dimethylamino)propoxymethyl]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)N2CCCC(COCCCN(C)C)C2)C=C(C(=O)O)c2[nH]c3ccccc3c2C1(C)C
InChIInChI=1S/C30H44N4O4/c1-20(2)27-30(3,4)25-22-12-7-8-13-24(22)31-26(25)23(28(35)36)18-34(27)29(37)33-15-9-11-21(17-33)19-38-16-10-14-32(5)6/h7-8,12-13,18,20-21,27,31H,9-11,14-17,19H2,1-6H3,(H,35,36)
InChIKeyFUKGZPHQSMMRIX-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.01
Rot. Bonds8

About 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

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 (PubChem CID 69080171) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propoxymethyl]piperidine-1-carbonyl]-1,1-dimethyl-2-propan-2-yl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID69080171
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Name3-[3-[3-(dimethylamino)propoxymethyl]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)N2CCCC(COCCCN(C)C)C2)C=C(C(=O)O)c2[nH]c3ccccc3c2C1(C)C
InChIInChI=1S/C30H44N4O4/c1-20(2)27-30(3,4)25-22-12-7-8-13-24(22)31-26(25)23(28(35)36)18-34(27)29(37)33-15-9-11-21(17-33)19-38-16-10-14-32(5)6/h7-8,12-13,18,20-21,27,31H,9-11,14-17,19H2,1-6H3,(H,35,36)
InChIKeyFUKGZPHQSMMRIX-UHFFFAOYSA-N
XLogP5.01
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69178448
propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 143489484
1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one
CID 90505130
1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 67230908
2-methyl-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
CID 166310383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1N(C(=O)N2CCCC(COCCCN(C)C)C2)C=C(C(=O)O)c2[nH]c3ccccc3c2C1(C)C.
What is the InChIKey of 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?
The InChIKey is FUKGZPHQSMMRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-20(2)27-30(3,4)25-22-12-7-8-13-24(22)31-26(25)23(28(35)36)18-34(27)29(37)33-15-9-11-21(17-33)19-38-16-10-14-32(5)6/h7-8,12-13,18,20-21,27,31H,9-11,14-17,19H2,1-6H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 524.71 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69080171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).