N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide

C27H36ClN5O4 — CID 155818420

IUPACN-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
SMILESC[C@@H](O)C(=O)N1CCC(C2CCC3NCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)C3C2)CC1
InChIInChI=1S/C27H36ClN5O4/c1-17(34)26(36)32-9-7-19(8-10-32)20-5-6-24-22(12-20)27(37)33(16-30-24)15-25(35)31(2)14-18-3-4-21(13-29)23(28)11-18/h3-4,11,17,19-20,22,24,30,34H,5-10,12,14-16H2,1-2H3/t17-,20?,22?,24?/m1/s1
InChIKeyHRAXYLVCZSHPBB-GAWZFEEGSA-N
MW530.07 g/mol
LogP1.96
Rot. Bonds6

About N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide

N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide (PubChem CID 155818420) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
PubChem CID155818420
Molecular FormulaC27H36ClN5O4
Molecular Weight530.07 g/mol
Exact Mass529.25
IUPAC NameN-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
SMILESC[C@@H](O)C(=O)N1CCC(C2CCC3NCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)C3C2)CC1
InChIInChI=1S/C27H36ClN5O4/c1-17(34)26(36)32-9-7-19(8-10-32)20-5-6-24-22(12-20)27(37)33(16-30-24)15-25(35)31(2)14-18-3-4-21(13-29)23(28)11-18/h3-4,11,17,19-20,22,24,30,34H,5-10,12,14-16H2,1-2H3/t17-,20?,22?,24?/m1/s1
InChIKeyHRAXYLVCZSHPBB-GAWZFEEGSA-N
XLogP1.96
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide (CID 155818420) is N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide is C[C@@H](O)C(=O)N1CCC(C2CCC3NCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)C3C2)CC1.
What is the InChIKey of N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
The InChIKey is HRAXYLVCZSHPBB-GAWZFEEGSA-N. The full InChI is InChI=1S/C27H36ClN5O4/c1-17(34)26(36)32-9-7-19(8-10-32)20-5-6-24-22(12-20)27(37)33(16-30-24)15-25(35)31(2)14-18-3-4-21(13-29)23(28)11-18/h3-4,11,17,19-20,22,24,30,34H,5-10,12,14-16H2,1-2H3/t17-,20?,22?,24?/m1/s1.
What are the key properties of N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide?
N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide has a molecular weight of 530.07 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155818420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).