N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide

C29H30N4O4 — CID 66756119

IUPACN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCCN)[C@@H](c2oc3cc(C#N)ccc3c(=O)c2Cc2ccccc2)C(C)C)no1
InChIInChI=1S/C29H30N4O4/c1-18(2)26(33(13-7-12-30)29(35)24-14-19(3)37-32-24)28-23(15-20-8-5-4-6-9-20)27(34)22-11-10-21(17-31)16-25(22)36-28/h4-6,8-11,14,16,18,26H,7,12-13,15,30H2,1-3H3/t26-/m1/s1
InChIKeyQZHQDBCCLNTQRS-AREMUKBSSA-N
MW498.58 g/mol
LogP4.74
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 66756119) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID66756119
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCCN)[C@@H](c2oc3cc(C#N)ccc3c(=O)c2Cc2ccccc2)C(C)C)no1
InChIInChI=1S/C29H30N4O4/c1-18(2)26(33(13-7-12-30)29(35)24-14-19(3)37-32-24)28-23(15-20-8-5-4-6-9-20)27(34)22-11-10-21(17-31)16-25(22)36-28/h4-6,8-11,14,16,18,26H,7,12-13,15,30H2,1-3H3/t26-/m1/s1
InChIKeyQZHQDBCCLNTQRS-AREMUKBSSA-N
XLogP4.74
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 66756119) is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N(CCCN)[C@@H](c2oc3cc(C#N)ccc3c(=O)c2Cc2ccccc2)C(C)C)no1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QZHQDBCCLNTQRS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-18(2)26(33(13-7-12-30)29(35)24-14-19(3)37-32-24)28-23(15-20-8-5-4-6-9-20)27(34)22-11-10-21(17-31)16-25(22)36-28/h4-6,8-11,14,16,18,26H,7,12-13,15,30H2,1-3H3/t26-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-cyano-4-oxochromen-2-yl)-2-methylpropyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66756119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).