N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide

C18H28N4O2 — CID 172657705

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cn[nH]c1C1CCCCC1
InChIInChI=1S/C18H28N4O2/c23-16-7-13-9-19-8-12(13)6-15(16)21-18(24)14-10-20-22-17(14)11-4-2-1-3-5-11/h10-13,15-16,19,23H,1-9H2,(H,20,22)(H,21,24)/t12-,13+,15-,16-/m0/s1
InChIKeyUVNKUIFKLMWVCO-XRGAULLZSA-N
MW332.45 g/mol
LogP1.55
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide (PubChem CID 172657705) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
PubChem CID172657705
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cn[nH]c1C1CCCCC1
InChIInChI=1S/C18H28N4O2/c23-16-7-13-9-19-8-12(13)6-15(16)21-18(24)14-10-20-22-17(14)11-4-2-1-3-5-11/h10-13,15-16,19,23H,1-9H2,(H,20,22)(H,21,24)/t12-,13+,15-,16-/m0/s1
InChIKeyUVNKUIFKLMWVCO-XRGAULLZSA-N
XLogP1.55
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide (CID 172657705) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide is O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cn[nH]c1C1CCCCC1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide?
The InChIKey is UVNKUIFKLMWVCO-XRGAULLZSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-16-7-13-9-19-8-12(13)6-15(16)21-18(24)14-10-20-22-17(14)11-4-2-1-3-5-11/h10-13,15-16,19,23H,1-9H2,(H,20,22)(H,21,24)/t12-,13+,15-,16-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 172657705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).