(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C28H39N3O2S — CID 92704728

IUPAC(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN(CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
InChIInChI=1S/C28H39N3O2S/c1-3-17-30(18-4-2)19-10-16-29-27(32)25-22-13-7-8-14-23(22)28(33)31(21-11-5-6-12-21)26(25)24-15-9-20-34-24/h7-9,13-15,20-21,25-26H,3-6,10-12,16-19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
InChIKeyFCCZGVFSSAHWDO-FTJBHMTQSA-N
MW481.71 g/mol
LogP5.60
Rot. Bonds11

About (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92704728) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92704728
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC Name(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN(CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
InChIInChI=1S/C28H39N3O2S/c1-3-17-30(18-4-2)19-10-16-29-27(32)25-22-13-7-8-14-23(22)28(33)31(21-11-5-6-12-21)26(25)24-15-9-20-34-24/h7-9,13-15,20-21,25-26H,3-6,10-12,16-19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
InChIKeyFCCZGVFSSAHWDO-FTJBHMTQSA-N
XLogP5.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92704728) is (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCCN(CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1.
What is the InChIKey of (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FCCZGVFSSAHWDO-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-3-17-30(18-4-2)19-10-16-29-27(32)25-22-13-7-8-14-23(22)28(33)31(21-11-5-6-12-21)26(25)24-15-9-20-34-24/h7-9,13-15,20-21,25-26H,3-6,10-12,16-19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1.
What are the key properties of (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 481.71 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-cyclopentyl-N-[3-(dipropylamino)propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92704728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).