N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide

C37H48N4O3 — CID 70790972

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CN(CCc1ccccc1)C1CC(C(=O)NCC2CCC(CN)CC2)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C37H48N4O3/c1-27-7-5-6-10-32(27)24-40(18-17-28-8-3-2-4-9-28)33-20-34(37(42)39-22-30-13-11-29(21-38)12-14-30)41(25-33)23-31-15-16-35-36(19-31)44-26-43-35/h2-10,15-16,19,29-30,33-34H,11-14,17-18,20-26,38H2,1H3,(H,39,42)
InChIKeyYYCJKSAKUWAJLH-UHFFFAOYSA-N
MW596.82 g/mol
LogP5.29
Rot. Bonds12

About N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide

N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 70790972) has the molecular formula C37H48N4O3 and a molecular weight of 596.82 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
PubChem CID70790972
Molecular FormulaC37H48N4O3
Molecular Weight596.82 g/mol
Exact Mass596.37
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CN(CCc1ccccc1)C1CC(C(=O)NCC2CCC(CN)CC2)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C37H48N4O3/c1-27-7-5-6-10-32(27)24-40(18-17-28-8-3-2-4-9-28)33-20-34(37(42)39-22-30-13-11-29(21-38)12-14-30)41(25-33)23-31-15-16-35-36(19-31)44-26-43-35/h2-10,15-16,19,29-30,33-34H,11-14,17-18,20-26,38H2,1H3,(H,39,42)
InChIKeyYYCJKSAKUWAJLH-UHFFFAOYSA-N
XLogP5.29
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide (CID 70790972) is N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide is Cc1ccccc1CN(CCc1ccccc1)C1CC(C(=O)NCC2CCC(CN)CC2)N(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is YYCJKSAKUWAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3/c1-27-7-5-6-10-32(27)24-40(18-17-28-8-3-2-4-9-28)33-20-34(37(42)39-22-30-13-11-29(21-38)12-14-30)41(25-33)23-31-15-16-35-36(19-31)44-26-43-35/h2-10,15-16,19,29-30,33-34H,11-14,17-18,20-26,38H2,1H3,(H,39,42).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 596.82 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70790972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).