(4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C19H28N4O2 — CID 124879669

IUPAC(4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(NCCc1cnc(C2CC2)nc1)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C19H28N4O2/c24-18(23-10-8-19(25)7-2-1-3-16(19)13-23)20-9-6-14-11-21-17(22-12-14)15-4-5-15/h11-12,15-16,25H,1-10,13H2,(H,20,24)/t16-,19+/m1/s1
InChIKeyNDIPBDMPIODZPZ-APWZRJJASA-N
MW344.46 g/mol
LogP2.23
Rot. Bonds4

About (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 124879669) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID124879669
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(NCCc1cnc(C2CC2)nc1)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C19H28N4O2/c24-18(23-10-8-19(25)7-2-1-3-16(19)13-23)20-9-6-14-11-21-17(22-12-14)15-4-5-15/h11-12,15-16,25H,1-10,13H2,(H,20,24)/t16-,19+/m1/s1
InChIKeyNDIPBDMPIODZPZ-APWZRJJASA-N
XLogP2.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 124879669) is (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is O=C(NCCc1cnc(C2CC2)nc1)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is NDIPBDMPIODZPZ-APWZRJJASA-N. The full InChI is InChI=1S/C19H28N4O2/c24-18(23-10-8-19(25)7-2-1-3-16(19)13-23)20-9-6-14-11-21-17(22-12-14)15-4-5-15/h11-12,15-16,25H,1-10,13H2,(H,20,24)/t16-,19+/m1/s1.
What are the key properties of (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-[2-(2-cyclopropylpyrimidin-5-yl)ethyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 124879669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).