N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H35N3O3 — CID 10277828

IUPACN-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H35N3O3/c31-17-7-2-8-18-32-30(35)28-20-25-11-5-6-12-26(25)21-33(28)29(34)19-23-13-15-27(16-14-23)36-22-24-9-3-1-4-10-24/h1,3-6,9-16,28H,2,7-8,17-22,31H2,(H,32,35)
InChIKeyMLDSVPQPGPRWKR-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.01
Rot. Bonds11

About N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10277828) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10277828
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H35N3O3/c31-17-7-2-8-18-32-30(35)28-20-25-11-5-6-12-26(25)21-33(28)29(34)19-23-13-15-27(16-14-23)36-22-24-9-3-1-4-10-24/h1,3-6,9-16,28H,2,7-8,17-22,31H2,(H,32,35)
InChIKeyMLDSVPQPGPRWKR-UHFFFAOYSA-N
XLogP4.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.01
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

N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10225344
N-(3-aminopropyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119407689
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
N-(5-aminopentyl)-1-[2-(4-phenylphenyl)acetyl]piperidine-2-carboxamide
CID 10136100
N-(7-aminoheptyl)-1-[2-(4-phenylphenyl)acetyl]piperidine-2-carboxamide
CID 10137873
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
N-(3-aminopropyl)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 119406404
N-[(5S)-5,6-diaminohexyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 69001910
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118293654

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10277828) is N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MLDSVPQPGPRWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c31-17-7-2-8-18-32-30(35)28-20-25-11-5-6-12-26(25)21-33(28)29(34)19-23-13-15-27(16-14-23)36-22-24-9-3-1-4-10-24/h1,3-6,9-16,28H,2,7-8,17-22,31H2,(H,32,35).
What are the key properties of N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-2-[2-(4-phenylmethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10277828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).