N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide

C27H37N5O4 — CID 131954086

IUPACN-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide
SMILESCOc1cccc(-c2nnc(C3CCC(NC(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)c1
InChIInChI=1S/C27H37N5O4/c1-35-20-7-4-6-18(16-20)27-32-31-26(36-27)17-12-14-19(15-13-17)28-24(33)11-5-10-23-29-22-9-3-2-8-21(22)25(34)30-23/h4,6-7,16-17,19,21-23,29H,2-3,5,8-15H2,1H3,(H,28,33)(H,30,34)
InChIKeyVJTWXZCIPBBLIH-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.66
Rot. Bonds8

About N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide

N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide (PubChem CID 131954086) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide
PubChem CID131954086
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC NameN-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide
SMILESCOc1cccc(-c2nnc(C3CCC(NC(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)c1
InChIInChI=1S/C27H37N5O4/c1-35-20-7-4-6-18(16-20)27-32-31-26(36-27)17-12-14-19(15-13-17)28-24(33)11-5-10-23-29-22-9-3-2-8-21(22)25(34)30-23/h4,6-7,16-17,19,21-23,29H,2-3,5,8-15H2,1H3,(H,28,33)(H,30,34)
InChIKeyVJTWXZCIPBBLIH-UHFFFAOYSA-N
XLogP3.66
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide (CID 131954086) is N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide is COc1cccc(-c2nnc(C3CCC(NC(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)c1.
What is the InChIKey of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide?
The InChIKey is VJTWXZCIPBBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-35-20-7-4-6-18(16-20)27-32-31-26(36-27)17-12-14-19(15-13-17)28-24(33)11-5-10-23-29-22-9-3-2-8-21(22)25(34)30-23/h4,6-7,16-17,19,21-23,29H,2-3,5,8-15H2,1H3,(H,28,33)(H,30,34).
What are the key properties of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide?
N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide has a molecular weight of 495.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 131954086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).