(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H33ClN2O7 — CID 171670015

IUPAC(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cnccc1CN[C@@H]1C2CCCCC2[C@H]1c1ccc(Cl)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H25ClN2.C6H8O7/c1-14-12-23-11-10-16(14)13-24-21-19-5-3-2-4-18(19)20(21)15-6-8-17(22)9-7-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,18-21,24H,2-5,13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18?,19?,20-,21-;/m1./s1
InChIKeyGBQACFROULHGGT-PWSWIINZSA-N
MW533.02 g/mol
LogP3.86
Rot. Bonds9

About (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670015) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670015
Molecular FormulaC27H33ClN2O7
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cnccc1CN[C@@H]1C2CCCCC2[C@H]1c1ccc(Cl)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H25ClN2.C6H8O7/c1-14-12-23-11-10-16(14)13-24-21-19-5-3-2-4-18(19)20(21)15-6-8-17(22)9-7-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,18-21,24H,2-5,13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18?,19?,20-,21-;/m1./s1
InChIKeyGBQACFROULHGGT-PWSWIINZSA-N
XLogP3.86
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670015) is (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cnccc1CN[C@@H]1C2CCCCC2[C@H]1c1ccc(Cl)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GBQACFROULHGGT-PWSWIINZSA-N. The full InChI is InChI=1S/C21H25ClN2.C6H8O7/c1-14-12-23-11-10-16(14)13-24-21-19-5-3-2-4-18(19)20(21)15-6-8-17(22)9-7-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,18-21,24H,2-5,13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18?,19?,20-,21-;/m1./s1.
What are the key properties of (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 533.02 g/mol, XLogP of 3.86, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).