1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile

C29H29N5O2 — CID 53304181

IUPAC1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccn2)CCN(c2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)CC1
InChIInChI=1S/C29H29N5O2/c30-18-29(26-11-5-6-14-31-26)12-15-33(16-13-29)24-17-22-27(21-8-2-1-7-20(21)24)32-19-34(28(22)36)23-9-3-4-10-25(23)35/h1-2,5-8,11,14,17,19,23,25,35H,3-4,9-10,12-13,15-16H2/t23-,25-/m0/s1
InChIKeyYRXINNVYHVEEKS-ZCYQVOJMSA-N
MW479.58 g/mol
LogP4.48
Rot. Bonds3

About 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile

1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile (PubChem CID 53304181) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile
PubChem CID53304181
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccn2)CCN(c2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)CC1
InChIInChI=1S/C29H29N5O2/c30-18-29(26-11-5-6-14-31-26)12-15-33(16-13-29)24-17-22-27(21-8-2-1-7-20(21)24)32-19-34(28(22)36)23-9-3-4-10-25(23)35/h1-2,5-8,11,14,17,19,23,25,35H,3-4,9-10,12-13,15-16H2/t23-,25-/m0/s1
InChIKeyYRXINNVYHVEEKS-ZCYQVOJMSA-N
XLogP4.48
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile (CID 53304181) is 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile is N#CC1(c2ccccn2)CCN(c2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)CC1.
What is the InChIKey of 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The InChIKey is YRXINNVYHVEEKS-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-18-29(26-11-5-6-14-31-26)12-15-33(16-13-29)24-17-22-27(21-8-2-1-7-20(21)24)32-19-34(28(22)36)23-9-3-4-10-25(23)35/h1-2,5-8,11,14,17,19,23,25,35H,3-4,9-10,12-13,15-16H2/t23-,25-/m0/s1.
What are the key properties of 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile has a molecular weight of 479.58 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxobenzo[h]quinazolin-6-yl]-4-pyridin-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 53304181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).