(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide

C19H27N3O — CID 154772699

IUPAC(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide
SMILESO=C(NCc1nccc2c1CCCC2)[C@@]12CCCC[C@@H]1NCC2
InChIInChI=1S/C19H27N3O/c23-18(19-9-4-3-7-17(19)21-12-10-19)22-13-16-15-6-2-1-5-14(15)8-11-20-16/h8,11,17,21H,1-7,9-10,12-13H2,(H,22,23)/t17-,19+/m0/s1
InChIKeyIGZCBBYCLXVYSI-PKOBYXMFSA-N
MW313.45 g/mol
LogP2.50
Rot. Bonds3

About (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide

(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide (PubChem CID 154772699) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide
PubChem CID154772699
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide
SMILESO=C(NCc1nccc2c1CCCC2)[C@@]12CCCC[C@@H]1NCC2
InChIInChI=1S/C19H27N3O/c23-18(19-9-4-3-7-17(19)21-12-10-19)22-13-16-15-6-2-1-5-14(15)8-11-20-16/h8,11,17,21H,1-7,9-10,12-13H2,(H,22,23)/t17-,19+/m0/s1
InChIKeyIGZCBBYCLXVYSI-PKOBYXMFSA-N
XLogP2.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide?
The IUPAC name of (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide (CID 154772699) is (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide is O=C(NCc1nccc2c1CCCC2)[C@@]12CCCC[C@@H]1NCC2.
What is the InChIKey of (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide?
The InChIKey is IGZCBBYCLXVYSI-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H27N3O/c23-18(19-9-4-3-7-17(19)21-12-10-19)22-13-16-15-6-2-1-5-14(15)8-11-20-16/h8,11,17,21H,1-7,9-10,12-13H2,(H,22,23)/t17-,19+/m0/s1.
What are the key properties of (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide?
(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide has a molecular weight of 313.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide is sourced from PubChem (CID 154772699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).