6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one

C23H21ClN4O2 — CID 53260770

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(Cl)nc3)c3ncccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C23H21ClN4O2/c24-20-8-7-14(12-26-20)10-15-11-17-22(16-4-3-9-25-21(15)16)27-13-28(23(17)30)18-5-1-2-6-19(18)29/h3-4,7-9,11-13,18-19,29H,1-2,5-6,10H2/t18-,19-/m0/s1
InChIKeyQJKUBRWODRCJBV-OALUTQOASA-N
MW420.90 g/mol
LogP4.06
Rot. Bonds3

About 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one (PubChem CID 53260770) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
PubChem CID53260770
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(Cl)nc3)c3ncccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C23H21ClN4O2/c24-20-8-7-14(12-26-20)10-15-11-17-22(16-4-3-9-25-21(15)16)27-13-28(23(17)30)18-5-1-2-6-19(18)29/h3-4,7-9,11-13,18-19,29H,1-2,5-6,10H2/t18-,19-/m0/s1
InChIKeyQJKUBRWODRCJBV-OALUTQOASA-N
XLogP4.06
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one (CID 53260770) is 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one is O=c1c2cc(Cc3ccc(Cl)nc3)c3ncccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one?
The InChIKey is QJKUBRWODRCJBV-OALUTQOASA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-20-8-7-14(12-26-20)10-15-11-17-22(16-4-3-9-25-21(15)16)27-13-28(23(17)30)18-5-1-2-6-19(18)29/h3-4,7-9,11-13,18-19,29H,1-2,5-6,10H2/t18-,19-/m0/s1.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one?
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one has a molecular weight of 420.90 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one is sourced from PubChem (CID 53260770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).