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

C23H27N3O3 — CID 7554122

IUPACN-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-29-20-8-6-19(7-9-20)25-22(27)16-10-12-26(13-11-16)23(28)21-14-17-4-2-3-5-18(17)15-24-21/h2-9,16,21,24H,10-15H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyXTBCBWSEAIHGDV-NRFANRHFSA-N
MW393.49 g/mol
LogP2.59
Rot. Bonds4

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

N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide (PubChem CID 7554122) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
PubChem CID7554122
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-29-20-8-6-19(7-9-20)25-22(27)16-10-12-26(13-11-16)23(28)21-14-17-4-2-3-5-18(17)15-24-21/h2-9,16,21,24H,10-15H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyXTBCBWSEAIHGDV-NRFANRHFSA-N
XLogP2.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide (CID 7554122) is N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is XTBCBWSEAIHGDV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-20-8-6-19(7-9-20)25-22(27)16-10-12-26(13-11-16)23(28)21-14-17-4-2-3-5-18(17)15-24-21/h2-9,16,21,24H,10-15H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide?
N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 7554122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).