N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide

C29H34N4O4 — CID 130221085

IUPACN-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)c3ccccc3)ccc21
InChIInChI=1S/C29H34N4O4/c1-18(2)33-25-15-14-21(16-23(25)28(36)32(29(33)37)17-19-12-13-19)30-27(35)22-10-6-7-11-24(22)31-26(34)20-8-4-3-5-9-20/h3-5,8-9,14-16,18-19,22,24H,6-7,10-13,17H2,1-2H3,(H,30,35)(H,31,34)/t22-,24+/m1/s1
InChIKeyVTGAVSSOHAPFEH-VWNXMTODSA-N
MW502.62 g/mol
LogP4.08
Rot. Bonds7

About N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide

N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 130221085) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID130221085
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC NameN-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)c3ccccc3)ccc21
InChIInChI=1S/C29H34N4O4/c1-18(2)33-25-15-14-21(16-23(25)28(36)32(29(33)37)17-19-12-13-19)30-27(35)22-10-6-7-11-24(22)31-26(34)20-8-4-3-5-9-20/h3-5,8-9,14-16,18-19,22,24H,6-7,10-13,17H2,1-2H3,(H,30,35)(H,31,34)/t22-,24+/m1/s1
InChIKeyVTGAVSSOHAPFEH-VWNXMTODSA-N
XLogP4.08
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide (CID 130221085) is N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)c3ccccc3)ccc21.
What is the InChIKey of N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is VTGAVSSOHAPFEH-VWNXMTODSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-18(2)33-25-15-14-21(16-23(25)28(36)32(29(33)37)17-19-12-13-19)30-27(35)22-10-6-7-11-24(22)31-26(34)20-8-4-3-5-9-20/h3-5,8-9,14-16,18-19,22,24H,6-7,10-13,17H2,1-2H3,(H,30,35)(H,31,34)/t22-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide?
N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 502.62 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 130221085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).