N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C34H44N4O8 — CID 10394323

IUPACN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)N2CCC(c3c[nH]c4ccccc34)C2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H36N4O.C6H8O7/c1-31(2)28(23-8-4-3-5-9-23)15-12-21(13-16-28)18-30-27(33)32-17-14-22(20-32)25-19-29-26-11-7-6-10-24(25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,19,21-22,29H,12-18,20H2,1-2H3,(H,30,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPETFZYGFSXFMEF-UHFFFAOYSA-N
MW636.75 g/mol
LogP4.07
Rot. Bonds10

About N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10394323) has the molecular formula C34H44N4O8 and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10394323
Molecular FormulaC34H44N4O8
Molecular Weight636.75 g/mol
Exact Mass636.32
IUPAC NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)N2CCC(c3c[nH]c4ccccc34)C2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C28H36N4O.C6H8O7/c1-31(2)28(23-8-4-3-5-9-23)15-12-21(13-16-28)18-30-27(33)32-17-14-22(20-32)25-19-29-26-11-7-6-10-24(25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,19,21-22,29H,12-18,20H2,1-2H3,(H,30,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPETFZYGFSXFMEF-UHFFFAOYSA-N
XLogP4.07
TPSA183.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10394323) is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CNC(=O)N2CCC(c3c[nH]c4ccccc34)C2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PETFZYGFSXFMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O.C6H8O7/c1-31(2)28(23-8-4-3-5-9-23)15-12-21(13-16-28)18-30-27(33)32-17-14-22(20-32)25-19-29-26-11-7-6-10-24(25)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,19,21-22,29H,12-18,20H2,1-2H3,(H,30,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 636.75 g/mol, XLogP of 4.07, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-(1H-indol-3-yl)pyrrolidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10394323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).