N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide

C32H47N3O3 — CID 138547850

IUPACN-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide
SMILESC#Cc1cc(C(=O)NCC2C(=O)NC(C)(C3CCCCCC3)CC2C)c(C)c(N(CC)C2CCOCC2)c1
InChIInChI=1S/C32H47N3O3/c1-6-24-18-27(23(4)29(19-24)35(7-2)26-14-16-38-17-15-26)30(36)33-21-28-22(3)20-32(5,34-31(28)37)25-12-10-8-9-11-13-25/h1,18-19,22,25-26,28H,7-17,20-21H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyRTRBFVNEKULWJG-UHFFFAOYSA-N
MW521.75 g/mol
LogP5.21
Rot. Bonds7

About N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide

N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide (PubChem CID 138547850) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide.

Molecular Properties

Compound NameN-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide
PubChem CID138547850
Molecular FormulaC32H47N3O3
Molecular Weight521.75 g/mol
Exact Mass521.36
IUPAC NameN-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide
SMILESC#Cc1cc(C(=O)NCC2C(=O)NC(C)(C3CCCCCC3)CC2C)c(C)c(N(CC)C2CCOCC2)c1
InChIInChI=1S/C32H47N3O3/c1-6-24-18-27(23(4)29(19-24)35(7-2)26-14-16-38-17-15-26)30(36)33-21-28-22(3)20-32(5,34-31(28)37)25-12-10-8-9-11-13-25/h1,18-19,22,25-26,28H,7-17,20-21H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyRTRBFVNEKULWJG-UHFFFAOYSA-N
XLogP5.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 140752542
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 146899483
5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 118797727
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
CID 158871601
N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.6]dodecan-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]benzamide
CID 138651320
N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 163843077
5-chloro-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-ylmethyl)amino]-2-methylbenzamide
CID 123574077
5-acetyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 90168465
4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
CID 90101421
N-[(1-amino-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(2-piperidin-4-ylethynyl)benzamide
CID 90143660
4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
CID 155146808

Frequently Asked Questions

What is the IUPAC name of N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide?
The IUPAC name of N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide (CID 138547850) is N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide.
What is the SMILES notation for N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide?
The canonical SMILES for N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide is C#Cc1cc(C(=O)NCC2C(=O)NC(C)(C3CCCCCC3)CC2C)c(C)c(N(CC)C2CCOCC2)c1.
What is the InChIKey of N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide?
The InChIKey is RTRBFVNEKULWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3/c1-6-24-18-27(23(4)29(19-24)35(7-2)26-14-16-38-17-15-26)30(36)33-21-28-22(3)20-32(5,34-31(28)37)25-12-10-8-9-11-13-25/h1,18-19,22,25-26,28H,7-17,20-21H2,2-5H3,(H,33,36)(H,34,37).
What are the key properties of N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide?
N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide has a molecular weight of 521.75 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cycloheptyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-ethynyl-2-methylbenzamide is sourced from PubChem (CID 138547850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).