3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one

C33H30N2O7 — CID 124917759

IUPAC3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)[nH]c2c1
InChIInChI=1S/C33H30N2O7/c1-41-21-11-10-20-14-23(33(40)34-24(20)15-21)22(16-29(39)35-12-6-3-7-13-35)30-25(36)17-26(37)31-27(38)18-28(42-32(30)31)19-8-4-2-5-9-19/h2,4-5,8-11,14-15,17-18,22,36-37H,3,6-7,12-13,16H2,1H3,(H,34,40)/t22-/m1/s1
InChIKeySUOBLYRLFMAAMK-JOCHJYFZSA-N
MW566.61 g/mol
LogP5.26
Rot. Bonds6

About 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one

3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 124917759) has the molecular formula C33H30N2O7 and a molecular weight of 566.61 g/mol. Its IUPAC name is 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one
PubChem CID124917759
Molecular FormulaC33H30N2O7
Molecular Weight566.61 g/mol
Exact Mass566.21
IUPAC Name3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)[nH]c2c1
InChIInChI=1S/C33H30N2O7/c1-41-21-11-10-20-14-23(33(40)34-24(20)15-21)22(16-29(39)35-12-6-3-7-13-35)30-25(36)17-26(37)31-27(38)18-28(42-32(30)31)19-8-4-2-5-9-19/h2,4-5,8-11,14-15,17-18,22,36-37H,3,6-7,12-13,16H2,1H3,(H,34,40)/t22-/m1/s1
InChIKeySUOBLYRLFMAAMK-JOCHJYFZSA-N
XLogP5.26
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-6-methoxy-1H-quinolin-2-one
CID 124917729
8-[(1R)-1-(2,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
CID 124879250
5,7-dihydroxy-8-[(1R)-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-2-phenylchromen-4-one
CID 124879512
8-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-5,7-dihydroxy-2-phenylchromen-4-one
CID 110206872
2-[4-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-2-methoxyphenoxy]acetic acid
CID 124879295
5,7-dihydroxy-8-[1-(6-methoxy-4-oxochromen-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-phenylchromen-4-one
CID 71827191
5,7-dihydroxy-8-[(1R)-3-oxo-1-(4-oxochromen-3-yl)-3-piperidin-1-ylpropyl]-2-phenylchromen-4-one
CID 124876617
5,7-dihydroxy-8-[(1S)-3-oxo-1-(4-oxochromen-3-yl)-3-piperidin-1-ylpropyl]-2-phenylchromen-4-one
CID 124876619
5,7-dihydroxy-8-[3-oxo-1-(4-oxochromen-3-yl)-3-piperidin-1-ylpropyl]-2-phenylchromen-4-one
CID 110207339
4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid
CID 124875895
5,7-dihydroxy-8-[(1R)-3-oxo-3-piperidin-1-yl-1-pyridin-3-ylpropyl]-2-phenylchromen-4-one
CID 124878318
5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-2-phenylchromen-4-one
CID 97424683

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one (CID 124917759) is 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is SUOBLYRLFMAAMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H30N2O7/c1-41-21-11-10-20-14-23(33(40)34-24(20)15-21)22(16-29(39)35-12-6-3-7-13-35)30-25(36)17-26(37)31-27(38)18-28(42-32(30)31)19-8-4-2-5-9-19/h2,4-5,8-11,14-15,17-18,22,36-37H,3,6-7,12-13,16H2,1H3,(H,34,40)/t22-/m1/s1.
What are the key properties of 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one?
3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 566.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 124917759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).