1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane

C40H55N5O6 — CID 143494806

IUPAC1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1.COc1c(CN2CC(O)CC2C(N)=O)cccc1-c1cc(C(=O)NC(Cc2ccccc2)CN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C31H37N5O6.C9H18/c1-34(2)18-24(12-20-8-5-4-6-9-20)33-31(39)23-13-22(14-25(15-23)36(40)41)27-11-7-10-21(29(27)42-3)17-35-19-26(37)16-28(35)30(32)38;1-8-5-4-6-9(2,3)7-8/h4-11,13-15,24,26,28,37H,12,16-19H2,1-3H3,(H2,32,38)(H,33,39);8H,4-7H2,1-3H3
InChIKeyXSXGRBXYIZPXEY-UHFFFAOYSA-N
MW701.91 g/mol
LogP5.82
Rot. Bonds12

About 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane

1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane (PubChem CID 143494806) has the molecular formula C40H55N5O6 and a molecular weight of 701.91 g/mol. Its IUPAC name is 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane
PubChem CID143494806
Molecular FormulaC40H55N5O6
Molecular Weight701.91 g/mol
Exact Mass701.42
IUPAC Name1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1.COc1c(CN2CC(O)CC2C(N)=O)cccc1-c1cc(C(=O)NC(Cc2ccccc2)CN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C31H37N5O6.C9H18/c1-34(2)18-24(12-20-8-5-4-6-9-20)33-31(39)23-13-22(14-25(15-23)36(40)41)27-11-7-10-21(29(27)42-3)17-35-19-26(37)16-28(35)30(32)38;1-8-5-4-6-9(2,3)7-8/h4-11,13-15,24,26,28,37H,12,16-19H2,1-3H3,(H2,32,38)(H,33,39);8H,4-7H2,1-3H3
InChIKeyXSXGRBXYIZPXEY-UHFFFAOYSA-N
XLogP5.82
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane?
The IUPAC name of 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane (CID 143494806) is 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane.
What is the SMILES notation for 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane?
The canonical SMILES for 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane is CC1CCCC(C)(C)C1.COc1c(CN2CC(O)CC2C(N)=O)cccc1-c1cc(C(=O)NC(Cc2ccccc2)CN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane?
The InChIKey is XSXGRBXYIZPXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6.C9H18/c1-34(2)18-24(12-20-8-5-4-6-9-20)33-31(39)23-13-22(14-25(15-23)36(40)41)27-11-7-10-21(29(27)42-3)17-35-19-26(37)16-28(35)30(32)38;1-8-5-4-6-9(2,3)7-8/h4-11,13-15,24,26,28,37H,12,16-19H2,1-3H3,(H2,32,38)(H,33,39);8H,4-7H2,1-3H3.
What are the key properties of 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane?
1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane has a molecular weight of 701.91 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;1,1,3-trimethylcyclohexane is sourced from PubChem (CID 143494806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).