[2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone

C30H30N2O4S — CID 23656705

IUPAC[2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone
SMILESCOc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C=CC(C)(C)N3
InChIInChI=1S/C30H30N2O4S/c1-30(2)13-11-18-21(31-30)8-7-20-26(18)24(36-23-10-9-22(33)28(35-3)27(20)23)17-25-19(12-16-37-25)29(34)32-14-5-4-6-15-32/h7-13,16-17,31,33H,4-6,14-15H2,1-3H3/b24-17-
InChIKeyDUFPAKQPSWYRDS-ULJHMMPZSA-N
MW514.65 g/mol
LogP6.86
Rot. Bonds3

About [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone

[2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone (PubChem CID 23656705) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone
PubChem CID23656705
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name[2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone
SMILESCOc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C=CC(C)(C)N3
InChIInChI=1S/C30H30N2O4S/c1-30(2)13-11-18-21(31-30)8-7-20-26(18)24(36-23-10-9-22(33)28(35-3)27(20)23)17-25-19(12-16-37-25)29(34)32-14-5-4-6-15-32/h7-13,16-17,31,33H,4-6,14-15H2,1-3H3/b24-17-
InChIKeyDUFPAKQPSWYRDS-ULJHMMPZSA-N
XLogP6.86
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanone
CID 72968073
2-[(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophene-3-carboxamide
CID 76587568
[5-fluoro-2-[(9-hydroxy-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]phenyl]-morpholin-4-ylmethanone
CID 72768881
5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
CID 72958949
(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
CID 11295406
(5Z)-5-(1,3-benzodioxol-4-ylmethylidene)-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
CID 11213215
(4-hydroxy-2-methoxy-3-prop-2-enylphenyl)-pyrrolidin-1-ylmethanone
CID 67715458
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002014
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone (CID 23656705) is [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone is COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C=CC(C)(C)N3.
What is the InChIKey of [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone?
The InChIKey is DUFPAKQPSWYRDS-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-30(2)13-11-18-21(31-30)8-7-20-26(18)24(36-23-10-9-22(33)28(35-3)27(20)23)17-25-19(12-16-37-25)29(34)32-14-5-4-6-15-32/h7-13,16-17,31,33H,4-6,14-15H2,1-3H3/b24-17-.
What are the key properties of [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone?
[2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone has a molecular weight of 514.65 g/mol, XLogP of 6.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(9-hydroxy-10-methoxy-2,2-dimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]thiophen-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23656705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).