3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine

C71H89Cl3IN6O6+ — CID 157102855

IUPAC3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine
SMILESC.C.C.NCc1ccncc1.O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=C(O)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=C(n1ccnc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=[C+]O.[2H]CI
InChIInChI=1S/C23H25ClN2O.C20H21ClN2O.C17H19ClO2.C6H8N2.CH3I.CHO2.3CH4/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16;21-17-3-1-16(2-4-17)19-8-14-7-15(9-19)11-20(10-14,12-19)18(24)23-6-5-22-13-23;18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20;7-5-6-1-3-8-4-2-6;1-2;2-1-3;;;/h1-8,17-18H,9-15H2,(H,26,27);1-6,13-15H,7-12H2;1-4,11-12H,5-10H2,(H,19,20);1-4H,5,7H2;1H3;(H,2,3);3*1H4/q;;;;;+1;;;/i;;;;1D;;;;
InChIKeyAFYRFFPEIQCPKX-HHVZCZSDSA-N
MW1356.80 g/mol
LogP16.98
Rot. Bonds9

About 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine

3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine (PubChem CID 157102855) has the molecular formula C71H89Cl3IN6O6+ and a molecular weight of 1356.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine.

Molecular Properties

Compound Name3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine
PubChem CID157102855
Molecular FormulaC71H89Cl3IN6O6+
Molecular Weight1356.80 g/mol
Exact Mass1354.50
IUPAC Name3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine
SMILESC.C.C.NCc1ccncc1.O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=C(O)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=C(n1ccnc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=[C+]O.[2H]CI
InChIInChI=1S/C23H25ClN2O.C20H21ClN2O.C17H19ClO2.C6H8N2.CH3I.CHO2.3CH4/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16;21-17-3-1-16(2-4-17)19-8-14-7-15(9-19)11-20(10-14,12-19)18(24)23-6-5-22-13-23;18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20;7-5-6-1-3-8-4-2-6;1-2;2-1-3;;;/h1-8,17-18H,9-15H2,(H,26,27);1-6,13-15H,7-12H2;1-4,11-12H,5-10H2,(H,19,20);1-4H,5,7H2;1H3;(H,2,3);3*1H4/q;;;;;+1;;;/i;;;;1D;;;;
InChIKeyAFYRFFPEIQCPKX-HHVZCZSDSA-N
XLogP16.98
TPSA190.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.80
LogP ≤ 516.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine?
The IUPAC name of 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine (CID 157102855) is 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine.
What is the SMILES notation for 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine?
The canonical SMILES for 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine is C.C.C.NCc1ccncc1.O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=C(O)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=C(n1ccnc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2.O=[C+]O.[2H]CI.
What is the InChIKey of 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine?
The InChIKey is AFYRFFPEIQCPKX-HHVZCZSDSA-N. The full InChI is InChI=1S/C23H25ClN2O.C20H21ClN2O.C17H19ClO2.C6H8N2.CH3I.CHO2.3CH4/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16;21-17-3-1-16(2-4-17)19-8-14-7-15(9-19)11-20(10-14,12-19)18(24)23-6-5-22-13-23;18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20;7-5-6-1-3-8-4-2-6;1-2;2-1-3;;;/h1-8,17-18H,9-15H2,(H,26,27);1-6,13-15H,7-12H2;1-4,11-12H,5-10H2,(H,19,20);1-4H,5,7H2;1H3;(H,2,3);3*1H4/q;;;;;+1;;;/i;;;;1D;;;;.
What are the key properties of 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine?
3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine has a molecular weight of 1356.80 g/mol, XLogP of 16.98, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine is sourced from PubChem (CID 157102855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).