(4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C16H29N3O3 — CID 124600324

IUPAC(4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCCCNC(=O)CCNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C16H29N3O3/c1-2-9-17-14(20)6-10-18-15(21)19-11-8-16(22)7-4-3-5-13(16)12-19/h13,22H,2-12H2,1H3,(H,17,20)(H,18,21)/t13-,16+/m1/s1
InChIKeyNTGFWEYYEXFFMO-CJNGLKHVSA-N
MW311.43 g/mol
LogP1.24
Rot. Bonds5

About (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 124600324) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID124600324
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCCCNC(=O)CCNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C16H29N3O3/c1-2-9-17-14(20)6-10-18-15(21)19-11-8-16(22)7-4-3-5-13(16)12-19/h13,22H,2-12H2,1H3,(H,17,20)(H,18,21)/t13-,16+/m1/s1
InChIKeyNTGFWEYYEXFFMO-CJNGLKHVSA-N
XLogP1.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 124600324) is (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is CCCNC(=O)CCNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is NTGFWEYYEXFFMO-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-2-9-17-14(20)6-10-18-15(21)19-11-8-16(22)7-4-3-5-13(16)12-19/h13,22H,2-12H2,1H3,(H,17,20)(H,18,21)/t13-,16+/m1/s1.
What are the key properties of (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-hydroxy-N-[3-oxo-3-(propylamino)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 124600324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).