3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C28H32N2O5 — CID 73402542

IUPAC3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(Oc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3)=COC2C1
InChIInChI=1S/C28H32N2O5/c1-33-23-11-12-24-25(17-23)34-19-26(27(24)31)35-22-9-7-21(8-10-22)28(32)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-10,19,23-25H,11-18H2,1H3
InChIKeyAMFKANOZGRFVGU-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.65
Rot. Bonds6

About 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73402542) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73402542
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(Oc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3)=COC2C1
InChIInChI=1S/C28H32N2O5/c1-33-23-11-12-24-25(17-23)34-19-26(27(24)31)35-22-9-7-21(8-10-22)28(32)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-10,19,23-25H,11-18H2,1H3
InChIKeyAMFKANOZGRFVGU-UHFFFAOYSA-N
XLogP3.65
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46043505
5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
CID 53067164
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73402542) is 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is COC1CCC2C(=O)C(Oc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3)=COC2C1.
What is the InChIKey of 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is AMFKANOZGRFVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-33-23-11-12-24-25(17-23)34-19-26(27(24)31)35-22-9-7-21(8-10-22)28(32)30-15-13-29(14-16-30)18-20-5-3-2-4-6-20/h2-10,19,23-25H,11-18H2,1H3.
What are the key properties of 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 476.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73402542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).