2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate

C35H44N4O9 — CID 69152385

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)ON2CC=C(c3c[nH]c4ccccc34)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H36N4O2.C6H8O7/c1-32(2)29(24-8-4-3-5-9-24)16-12-22(13-17-29)20-31-28(34)35-33-18-14-23(15-19-33)26-21-30-27-11-7-6-10-25(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,14,21-22,30H,12-13,15-20H2,1-2H3,(H,31,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFKIZPKLGDLJUTK-UHFFFAOYSA-N
MW664.76 g/mol
LogP4.30
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate

2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate (PubChem CID 69152385) has the molecular formula C35H44N4O9 and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate
PubChem CID69152385
Molecular FormulaC35H44N4O9
Molecular Weight664.76 g/mol
Exact Mass664.31
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)ON2CC=C(c3c[nH]c4ccccc34)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H36N4O2.C6H8O7/c1-32(2)29(24-8-4-3-5-9-24)16-12-22(13-17-29)20-31-28(34)35-33-18-14-23(15-19-33)26-21-30-27-11-7-6-10-25(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,14,21-22,30H,12-13,15-20H2,1-2H3,(H,31,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFKIZPKLGDLJUTK-UHFFFAOYSA-N
XLogP4.30
TPSA192.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-4-[3-(2-morpholin-4-ylethyl)-1H-indol-2-yl]-1-phenylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24952949
4-(5-chloro-1H-indol-3-yl)-N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]piperidine-1-carboxamide
CID 10327255
(4R)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]imidazolidin-2-one
CID 97083905
1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
CID 87738701
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 20916512
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118711487
methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
CID 67386483
(2S)-2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-propylpropanamide
CID 39998320
2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 66986523
2-[4-(azetidin-1-yl)-4-phenylcyclohexyl]-3-methyl-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24952595
N-cyclopentyl-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 20916507
2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 90969466

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate (CID 69152385) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate is CN(C)C1(c2ccccc2)CCC(CNC(=O)ON2CC=C(c3c[nH]c4ccccc34)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate?
The InChIKey is FKIZPKLGDLJUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2.C6H8O7/c1-32(2)29(24-8-4-3-5-9-24)16-12-22(13-17-29)20-31-28(34)35-33-18-14-23(15-19-33)26-21-30-27-11-7-6-10-25(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,14,21-22,30H,12-13,15-20H2,1-2H3,(H,31,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate?
2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate has a molecular weight of 664.76 g/mol, XLogP of 4.30, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl] N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 69152385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).