N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide

C24H29N3O2 — CID 7619157

IUPACN-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-2-17-7-9-21(10-8-17)26-23(28)18-11-13-27(14-12-18)24(29)22-15-19-5-3-4-6-20(19)16-25-22/h3-10,18,22,25H,2,11-16H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyCDRPPIDMSYXPCL-QFIPXVFZSA-N
MW391.52 g/mol
LogP3.14
Rot. Bonds4

About N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide

N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide (PubChem CID 7619157) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
PubChem CID7619157
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-2-17-7-9-21(10-8-17)26-23(28)18-11-13-27(14-12-18)24(29)22-15-19-5-3-4-6-20(19)16-25-22/h3-10,18,22,25H,2,11-16H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeyCDRPPIDMSYXPCL-QFIPXVFZSA-N
XLogP3.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide (CID 7619157) is N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide is CCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is CDRPPIDMSYXPCL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-17-7-9-21(10-8-17)26-23(28)18-11-13-27(14-12-18)24(29)22-15-19-5-3-4-6-20(19)16-25-22/h3-10,18,22,25H,2,11-16H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 7619157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).