7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

C28H38ClN3O6 — CID 161462474

IUPAC7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN(c1ccc(CCC2CCCCC2)nc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H32ClN3.C4H6O6/c1-28(24-22-14-16-26-15-13-19(22)8-12-23(24)25)21-11-10-20(27-17-21)9-7-18-5-3-2-4-6-18;5-1(3(7)8)2(6)4(9)10/h8,10-12,17-18,26H,2-7,9,13-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyWBZOCAXJXZOGGD-LREBCSMRSA-N
MW548.08 g/mol
LogP3.58
Rot. Bonds8

About 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 161462474) has the molecular formula C28H38ClN3O6 and a molecular weight of 548.08 g/mol. Its IUPAC name is 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID161462474
Molecular FormulaC28H38ClN3O6
Molecular Weight548.08 g/mol
Exact Mass547.24
IUPAC Name7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN(c1ccc(CCC2CCCCC2)nc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H32ClN3.C4H6O6/c1-28(24-22-14-16-26-15-13-19(22)8-12-23(24)25)21-11-10-20(27-17-21)9-7-18-5-3-2-4-6-18;5-1(3(7)8)2(6)4(9)10/h8,10-12,17-18,26H,2-7,9,13-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyWBZOCAXJXZOGGD-LREBCSMRSA-N
XLogP3.58
TPSA143.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.08
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 161462474) is 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is CN(c1ccc(CCC2CCCCC2)nc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is WBZOCAXJXZOGGD-LREBCSMRSA-N. The full InChI is InChI=1S/C24H32ClN3.C4H6O6/c1-28(24-22-14-16-26-15-13-19(22)8-12-23(24)25)21-11-10-20(27-17-21)9-7-18-5-3-2-4-6-18;5-1(3(7)8)2(6)4(9)10/h8,10-12,17-18,26H,2-7,9,13-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 548.08 g/mol, XLogP of 3.58, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[6-(2-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 161462474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).