5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one

C33H45NO7 — CID 16746410

IUPAC5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIInChI=1S/C33H45NO7/c1-7-8-10-13-22-20-29(35)41-33-30(22)25(36-2)21-26(37-3)31(33)24(14-17-34-15-11-9-12-16-34)23-18-27(38-4)32(40-6)28(19-23)39-5/h18-21,24H,7-17H2,1-6H3
InChIKeyKMZREGRJNGBBIZ-UHFFFAOYSA-N
MW567.72 g/mol
LogP6.58
Rot. Bonds14

About 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one

5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (PubChem CID 16746410) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
PubChem CID16746410
Molecular FormulaC33H45NO7
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIInChI=1S/C33H45NO7/c1-7-8-10-13-22-20-29(35)41-33-30(22)25(36-2)21-26(37-3)31(33)24(14-17-34-15-11-9-12-16-34)23-18-27(38-4)32(40-6)28(19-23)39-5/h18-21,24H,7-17H2,1-6H3
InChIKeyKMZREGRJNGBBIZ-UHFFFAOYSA-N
XLogP6.58
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The IUPAC name of 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (CID 16746410) is 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12.
What is the InChIKey of 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The InChIKey is KMZREGRJNGBBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO7/c1-7-8-10-13-22-20-29(35)41-33-30(22)25(36-2)21-26(37-3)31(33)24(14-17-34-15-11-9-12-16-34)23-18-27(38-4)32(40-6)28(19-23)39-5/h18-21,24H,7-17H2,1-6H3.
What are the key properties of 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one has a molecular weight of 567.72 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-pentyl-8-[3-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is sourced from PubChem (CID 16746410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).