5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine

C61H68N10O5 — CID 158707931

IUPAC5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine
SMILESC.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCCC2)nc1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)O.Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C30H31N5O2.C21H20N2O3.C9H13N3.CH4/c1-21-4-7-25(30(37)35-16-12-24(13-17-35)23-8-5-22(19-31)6-9-23)18-27(21)29(36)33-26-10-11-28(32-20-26)34-14-2-3-15-34;1-14-2-5-18(12-19(14)21(25)26)20(24)23-10-8-17(9-11-23)16-6-3-15(13-22)4-7-16;10-8-3-4-9(11-7-8)12-5-1-2-6-12;/h4-11,18,20,24H,2-3,12-17H2,1H3,(H,33,36);2-7,12,17H,8-11H2,1H3,(H,25,26);3-4,7H,1-2,5-6,10H2;1H4
InChIKeyIIIVASAGEHNPOE-UHFFFAOYSA-N
MW1021.28 g/mol
LogP10.62
Rot. Bonds9

About 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine (PubChem CID 158707931) has the molecular formula C61H68N10O5 and a molecular weight of 1021.28 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine
PubChem CID158707931
Molecular FormulaC61H68N10O5
Molecular Weight1021.28 g/mol
Exact Mass1020.54
IUPAC Name5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine
SMILESC.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCCC2)nc1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)O.Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C30H31N5O2.C21H20N2O3.C9H13N3.CH4/c1-21-4-7-25(30(37)35-16-12-24(13-17-35)23-8-5-22(19-31)6-9-23)18-27(21)29(36)33-26-10-11-28(32-20-26)34-14-2-3-15-34;1-14-2-5-18(12-19(14)21(25)26)20(24)23-10-8-17(9-11-23)16-6-3-15(13-22)4-7-16;10-8-3-4-9(11-7-8)12-5-1-2-6-12;/h4-11,18,20,24H,2-3,12-17H2,1H3,(H,33,36);2-7,12,17H,8-11H2,1H3,(H,25,26);3-4,7H,1-2,5-6,10H2;1H4
InChIKeyIIIVASAGEHNPOE-UHFFFAOYSA-N
XLogP10.62
TPSA212.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.28
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine with MolForge

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Related Compounds

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-2-methylbenzamide
CID 70872642
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
CID 69188440
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 69166817
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 43704451
5-amino-N-(4-cyanophenyl)-2-methylbenzamide
CID 61291527
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 25107444
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-(2-hydroxyethylamino)pyridine-4-carboxamide
CID 69168018

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine?
The IUPAC name of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine (CID 158707931) is 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine.
What is the SMILES notation for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine?
The canonical SMILES for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine is C.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCCC2)nc1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)O.Nc1ccc(N2CCCC2)nc1.
What is the InChIKey of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine?
The InChIKey is IIIVASAGEHNPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C21H20N2O3.C9H13N3.CH4/c1-21-4-7-25(30(37)35-16-12-24(13-17-35)23-8-5-22(19-31)6-9-23)18-27(21)29(36)33-26-10-11-28(32-20-26)34-14-2-3-15-34;1-14-2-5-18(12-19(14)21(25)26)20(24)23-10-8-17(9-11-23)16-6-3-15(13-22)4-7-16;10-8-3-4-9(11-7-8)12-5-1-2-6-12;/h4-11,18,20,24H,2-3,12-17H2,1H3,(H,33,36);2-7,12,17H,8-11H2,1H3,(H,25,26);3-4,7H,1-2,5-6,10H2;1H4.
What are the key properties of 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine?
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine has a molecular weight of 1021.28 g/mol, XLogP of 10.62, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine is sourced from PubChem (CID 158707931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).