(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H33N3O3 — CID 95095880

IUPAC(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)CC1CCCC1)[C@@H](C(=O)N(C)C)C2
InChIInChI=1S/C23H33N3O3/c1-4-7-21(27)24-19-11-10-17-14-20(23(29)25(2)3)26(15-18(17)13-19)22(28)12-16-8-5-6-9-16/h10-11,13,16,20H,4-9,12,14-15H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyJDTLGIIZDDMXSD-HXUWFJFHSA-N
MW399.54 g/mol
LogP3.35
Rot. Bonds6

About (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95095880) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95095880
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)CC1CCCC1)[C@@H](C(=O)N(C)C)C2
InChIInChI=1S/C23H33N3O3/c1-4-7-21(27)24-19-11-10-17-14-20(23(29)25(2)3)26(15-18(17)13-19)22(28)12-16-8-5-6-9-16/h10-11,13,16,20H,4-9,12,14-15H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyJDTLGIIZDDMXSD-HXUWFJFHSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95095880) is (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC(=O)Nc1ccc2c(c1)CN(C(=O)CC1CCCC1)[C@@H](C(=O)N(C)C)C2.
What is the InChIKey of (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JDTLGIIZDDMXSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-7-21(27)24-19-11-10-17-14-20(23(29)25(2)3)26(15-18(17)13-19)22(28)12-16-8-5-6-9-16/h10-11,13,16,20H,4-9,12,14-15H2,1-3H3,(H,24,27)/t20-/m1/s1.
What are the key properties of (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95095880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).