2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H37N3O2 — CID 60622920

IUPAC2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCC(c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C28H37N3O2/c1-4-21(3)28(33)31-19-24-10-6-5-9-23(24)17-25(31)27(32)29-18-26(30-15-7-8-16-30)22-13-11-20(2)12-14-22/h5-6,9-14,21,25-26H,4,7-8,15-19H2,1-3H3,(H,29,32)
InChIKeySSWVNLAAIPZHTQ-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.25
Rot. Bonds7

About 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 60622920) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID60622920
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCC(c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C28H37N3O2/c1-4-21(3)28(33)31-19-24-10-6-5-9-23(24)17-25(31)27(32)29-18-26(30-15-7-8-16-30)22-13-11-20(2)12-14-22/h5-6,9-14,21,25-26H,4,7-8,15-19H2,1-3H3,(H,29,32)
InChIKeySSWVNLAAIPZHTQ-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 119350343
(3S)-2-[(2R)-2-methylbutanoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52528088
2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119557129
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 7384699
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 43843128
3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 35343824
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazolidine-4-carboxamide
CID 119866526
ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 112504461
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
N-(6-amino-3-pyridinyl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119515713

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 60622920) is 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCC(c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SSWVNLAAIPZHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-4-21(3)28(33)31-19-24-10-6-5-9-23(24)17-25(31)27(32)29-18-26(30-15-7-8-16-30)22-13-11-20(2)12-14-22/h5-6,9-14,21,25-26H,4,7-8,15-19H2,1-3H3,(H,29,32).
What are the key properties of 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 60622920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).