9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one

C29H32ClN3OS — CID 122192886

IUPAC9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2ccc(Cl)cc2sc2c(N3CCC(CCCC4CCNCC4)CC3)nc3ccccc3c12
InChIInChI=1S/C29H32ClN3OS/c30-21-8-9-23-25(18-21)35-28-26(27(23)34)22-6-1-2-7-24(22)32-29(28)33-16-12-20(13-17-33)5-3-4-19-10-14-31-15-11-19/h1-2,6-9,18-20,31H,3-5,10-17H2
InChIKeyLXADXPZZEDOCJI-UHFFFAOYSA-N
MW506.12 g/mol
LogP7.00
Rot. Bonds5

About 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one

9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one (PubChem CID 122192886) has the molecular formula C29H32ClN3OS and a molecular weight of 506.12 g/mol. Its IUPAC name is 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one
PubChem CID122192886
Molecular FormulaC29H32ClN3OS
Molecular Weight506.12 g/mol
Exact Mass505.20
IUPAC Name9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2ccc(Cl)cc2sc2c(N3CCC(CCCC4CCNCC4)CC3)nc3ccccc3c12
InChIInChI=1S/C29H32ClN3OS/c30-21-8-9-23-25(18-21)35-28-26(27(23)34)22-6-1-2-7-24(22)32-29(28)33-16-12-20(13-17-33)5-3-4-19-10-14-31-15-11-19/h1-2,6-9,18-20,31H,3-5,10-17H2
InChIKeyLXADXPZZEDOCJI-UHFFFAOYSA-N
XLogP7.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.12
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one (CID 122192886) is 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one is O=c1c2ccc(Cl)cc2sc2c(N3CCC(CCCC4CCNCC4)CC3)nc3ccccc3c12.
What is the InChIKey of 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one?
The InChIKey is LXADXPZZEDOCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3OS/c30-21-8-9-23-25(18-21)35-28-26(27(23)34)22-6-1-2-7-24(22)32-29(28)33-16-12-20(13-17-33)5-3-4-19-10-14-31-15-11-19/h1-2,6-9,18-20,31H,3-5,10-17H2.
What are the key properties of 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one?
9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one has a molecular weight of 506.12 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]thiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 122192886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).