4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C30H29N5O3 — CID 162657285

IUPAC4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C30H29N5O3/c1-20-5-4-8-26-27(20)29(37)35(30(38)34(26)19-24-7-3-2-6-23(24)17-31)18-21-9-11-22(12-10-21)28(36)33-25-13-15-32-16-14-25/h2-8,13-16,21-22H,9-12,18-19H2,1H3,(H,32,33,36)
InChIKeyTUBKWTSXRBZCOP-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.23
Rot. Bonds6

About 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162657285) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID162657285
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C30H29N5O3/c1-20-5-4-8-26-27(20)29(37)35(30(38)34(26)19-24-7-3-2-6-23(24)17-31)18-21-9-11-22(12-10-21)28(36)33-25-13-15-32-16-14-25/h2-8,13-16,21-22H,9-12,18-19H2,1H3,(H,32,33,36)
InChIKeyTUBKWTSXRBZCOP-UHFFFAOYSA-N
XLogP4.23
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162657285) is 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1ccccc1C#N.
What is the InChIKey of 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is TUBKWTSXRBZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-20-5-4-8-26-27(20)29(37)35(30(38)34(26)19-24-7-3-2-6-23(24)17-31)18-21-9-11-22(12-10-21)28(36)33-25-13-15-32-16-14-25/h2-8,13-16,21-22H,9-12,18-19H2,1H3,(H,32,33,36).
What are the key properties of 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162657285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).