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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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).