(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

C31H34ClN3O5 — CID 86601097

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(C3CCN(Cc4ccc5ccc(=O)oc5c4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl
InChIInChI=1S/C31H33N3O5.ClH/c1-37-26-11-9-22(18-28(26)38-2)30-24-5-3-4-6-25(24)31(36)34(32-30)23-13-15-33(16-14-23)19-20-7-8-21-10-12-29(35)39-27(21)17-20;/h3-4,7-12,17-18,23-25H,5-6,13-16,19H2,1-2H3;1H/t24-,25+;/m0./s1
InChIKeyQGNHRJRTWSANGJ-CLSOAGJSSA-N
MW564.08 g/mol
LogP5.03
Rot. Bonds6

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (PubChem CID 86601097) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
PubChem CID86601097
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(C3CCN(Cc4ccc5ccc(=O)oc5c4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl
InChIInChI=1S/C31H33N3O5.ClH/c1-37-26-11-9-22(18-28(26)38-2)30-24-5-3-4-6-25(24)31(36)34(32-30)23-13-15-33(16-14-23)19-20-7-8-21-10-12-29(35)39-27(21)17-20;/h3-4,7-12,17-18,23-25H,5-6,13-16,19H2,1-2H3;1H/t24-,25+;/m0./s1
InChIKeyQGNHRJRTWSANGJ-CLSOAGJSSA-N
XLogP5.03
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (CID 86601097) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(C3CCN(Cc4ccc5ccc(=O)oc5c4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The InChIKey is QGNHRJRTWSANGJ-CLSOAGJSSA-N. The full InChI is InChI=1S/C31H33N3O5.ClH/c1-37-26-11-9-22(18-28(26)38-2)30-24-5-3-4-6-25(24)31(36)34(32-30)23-13-15-33(16-14-23)19-20-7-8-21-10-12-29(35)39-27(21)17-20;/h3-4,7-12,17-18,23-25H,5-6,13-16,19H2,1-2H3;1H/t24-,25+;/m0./s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride has a molecular weight of 564.08 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 86601097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).