(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

C20H26N2O3 — CID 10925930

IUPAC(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@H]23)cc1OC1CCCC1
InChIInChI=1S/C20H26N2O3/c1-24-17-11-10-13(12-18(17)25-14-6-2-3-7-14)19-15-8-4-5-9-16(15)20(23)22-21-19/h10-12,14-16H,2-9H2,1H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyVVVNSVYXTOMPJW-JKSUJKDBSA-N
MW342.44 g/mol
LogP3.66
Rot. Bonds4

About (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (PubChem CID 10925930) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
PubChem CID10925930
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@H]23)cc1OC1CCCC1
InChIInChI=1S/C20H26N2O3/c1-24-17-11-10-13(12-18(17)25-14-6-2-3-7-14)19-15-8-4-5-9-16(15)20(23)22-21-19/h10-12,14-16H,2-9H2,1H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyVVVNSVYXTOMPJW-JKSUJKDBSA-N
XLogP3.66
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (CID 10925930) is (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is COc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@H]23)cc1OC1CCCC1.
What is the InChIKey of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The InChIKey is VVVNSVYXTOMPJW-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-24-17-11-10-13(12-18(17)25-14-6-2-3-7-14)19-15-8-4-5-9-16(15)20(23)22-21-19/h10-12,14-16H,2-9H2,1H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one has a molecular weight of 342.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is sourced from PubChem (CID 10925930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).