3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one

C26H30N4O2S — CID 130229773

IUPAC3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(c4ncccc24)N(C)CN([C@H]2CCCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C26H30N4O2S/c1-29-16-30(21-8-4-3-5-9-22(21)31)26(32)20-14-18(13-17-10-11-23(33-2)28-15-17)19-7-6-12-27-24(19)25(20)29/h6-7,10-12,14-15,21-22,31H,3-5,8-9,13,16H2,1-2H3/t21-,22-/m0/s1
InChIKeyNGPKZUOWFZGZJW-VXKWHMMOSA-N
MW462.62 g/mol
LogP4.49
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 130229773) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
PubChem CID130229773
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(c4ncccc24)N(C)CN([C@H]2CCCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C26H30N4O2S/c1-29-16-30(21-8-4-3-5-9-22(21)31)26(32)20-14-18(13-17-10-11-23(33-2)28-15-17)19-7-6-12-27-24(19)25(20)29/h6-7,10-12,14-15,21-22,31H,3-5,8-9,13,16H2,1-2H3/t21-,22-/m0/s1
InChIKeyNGPKZUOWFZGZJW-VXKWHMMOSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one (CID 130229773) is 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one is CSc1ccc(Cc2cc3c(c4ncccc24)N(C)CN([C@H]2CCCCC[C@@H]2O)C3=O)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is NGPKZUOWFZGZJW-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-29-16-30(21-8-4-3-5-9-22(21)31)26(32)20-14-18(13-17-10-11-23(33-2)28-15-17)19-7-6-12-27-24(19)25(20)29/h6-7,10-12,14-15,21-22,31H,3-5,8-9,13,16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 462.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 130229773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).