1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide

C27H40N4O2 — CID 59161634

IUPAC1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc2c(c1)c1c(n2CCNC(=O)C2CCCN(C(=O)CC(C)(C)C)C2)CCN(C)C1
InChIInChI=1S/C27H40N4O2/c1-19-8-9-23-21(15-19)22-18-29(5)13-10-24(22)31(23)14-11-28-26(33)20-7-6-12-30(17-20)25(32)16-27(2,3)4/h8-9,15,20H,6-7,10-14,16-18H2,1-5H3,(H,28,33)
InChIKeyNKVPDMWKWXEPFC-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.73
Rot. Bonds5

About 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide

1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide (PubChem CID 59161634) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide
PubChem CID59161634
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc2c(c1)c1c(n2CCNC(=O)C2CCCN(C(=O)CC(C)(C)C)C2)CCN(C)C1
InChIInChI=1S/C27H40N4O2/c1-19-8-9-23-21(15-19)22-18-29(5)13-10-24(22)31(23)14-11-28-26(33)20-7-6-12-30(17-20)25(32)16-27(2,3)4/h8-9,15,20H,6-7,10-14,16-18H2,1-5H3,(H,28,33)
InChIKeyNKVPDMWKWXEPFC-UHFFFAOYSA-N
XLogP3.73
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate
CID 59161660
tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen
CID 143798815
N-(2-aminoethyl)-1-(3,3-dimethylbutanoyl)piperidine-3-carboxamide;hydrochloride
CID 119479684
1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324412
2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67312399
4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
CID 143634258
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
N-tert-butyl-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanamide;methane
CID 162051484
N-(2-aminoethyl)-1-[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 119480372
[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
CID 70843063
tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
CID 158497005
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide (CID 59161634) is 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide is Cc1ccc2c(c1)c1c(n2CCNC(=O)C2CCCN(C(=O)CC(C)(C)C)C2)CCN(C)C1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is NKVPDMWKWXEPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-19-8-9-23-21(15-19)22-18-29(5)13-10-24(22)31(23)14-11-28-26(33)20-7-6-12-30(17-20)25(32)16-27(2,3)4/h8-9,15,20H,6-7,10-14,16-18H2,1-5H3,(H,28,33).
What are the key properties of 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide?
1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 452.64 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 59161634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).