butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C28H36ClN3O4 — CID 90056879

IUPACbutanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1ccc(/C=C\C2CCCCC2)nc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C24H30ClN3.C4H6O4/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;5-3(6)1-2-4(7)8/h7-12,17-18,26H,2-6,13-16H2,1H3;1-2H2,(H,5,6)(H,7,8)/b9-7-;
InChIKeyHMNFKIQNRSESCP-VILQZVERSA-N
MW514.07 g/mol
LogP5.72
Rot. Bonds7

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

butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 90056879) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID90056879
Molecular FormulaC28H36ClN3O4
Molecular Weight514.07 g/mol
Exact Mass513.24
IUPAC Namebutanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1ccc(/C=C\C2CCCCC2)nc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C24H30ClN3.C4H6O4/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;5-3(6)1-2-4(7)8/h7-12,17-18,26H,2-6,13-16H2,1H3;1-2H2,(H,5,6)(H,7,8)/b9-7-;
InChIKeyHMNFKIQNRSESCP-VILQZVERSA-N
XLogP5.72
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 90056879) is butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CN(c1ccc(/C=C\C2CCCCC2)nc1)c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is HMNFKIQNRSESCP-VILQZVERSA-N. The full InChI is InChI=1S/C24H30ClN3.C4H6O4/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;5-3(6)1-2-4(7)8/h7-12,17-18,26H,2-6,13-16H2,1H3;1-2H2,(H,5,6)(H,7,8)/b9-7-;.
What are the key properties of butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 514.07 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 90056879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).