(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C16H26N4O2 — CID 154812848

IUPAC(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCCCNC(=O)N1C[C@H]2C[C@H](O)[C@@H](n3cc(C)cn3)C[C@H]2C1
InChIInChI=1S/C16H26N4O2/c1-3-4-17-16(22)19-9-12-5-14(15(21)6-13(12)10-19)20-8-11(2)7-18-20/h7-8,12-15,21H,3-6,9-10H2,1-2H3,(H,17,22)/t12-,13+,14-,15-/m0/s1
InChIKeyWQKKJYYXSCEUAW-XGUBFFRZSA-N
MW306.41 g/mol
LogP1.55
Rot. Bonds3

About (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 154812848) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID154812848
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCCCNC(=O)N1C[C@H]2C[C@H](O)[C@@H](n3cc(C)cn3)C[C@H]2C1
InChIInChI=1S/C16H26N4O2/c1-3-4-17-16(22)19-9-12-5-14(15(21)6-13(12)10-19)20-8-11(2)7-18-20/h7-8,12-15,21H,3-6,9-10H2,1-2H3,(H,17,22)/t12-,13+,14-,15-/m0/s1
InChIKeyWQKKJYYXSCEUAW-XGUBFFRZSA-N
XLogP1.55
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 154812848) is (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is CCCNC(=O)N1C[C@H]2C[C@H](O)[C@@H](n3cc(C)cn3)C[C@H]2C1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is WQKKJYYXSCEUAW-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-4-17-16(22)19-9-12-5-14(15(21)6-13(12)10-19)20-8-11(2)7-18-20/h7-8,12-15,21H,3-6,9-10H2,1-2H3,(H,17,22)/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 154812848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).