9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C26H31N5O — CID 155042773

IUPAC9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCCN1CC=C(c2ccc3c(c2)C(Nc2cccc(OC)c2)CCn2nnc(C)c2-3)CC1
InChIInChI=1S/C26H31N5O/c1-4-30-13-10-19(11-14-30)20-8-9-23-24(16-20)25(12-15-31-26(23)18(2)28-29-31)27-21-6-5-7-22(17-21)32-3/h5-10,16-17,25,27H,4,11-15H2,1-3H3
InChIKeyMHYXZNSZXKMFKS-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.93
Rot. Bonds5

About 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 155042773) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID155042773
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCCN1CC=C(c2ccc3c(c2)C(Nc2cccc(OC)c2)CCn2nnc(C)c2-3)CC1
InChIInChI=1S/C26H31N5O/c1-4-30-13-10-19(11-14-30)20-8-9-23-24(16-20)25(12-15-31-26(23)18(2)28-29-31)27-21-6-5-7-22(17-21)32-3/h5-10,16-17,25,27H,4,11-15H2,1-3H3
InChIKeyMHYXZNSZXKMFKS-UHFFFAOYSA-N
XLogP4.93
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine with MolForge

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Related Compounds

N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 169424560
(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798
N-(3-chlorophenyl)-9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172761280
9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-3-methylphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 163903865
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate
CID 155042775
(1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878498
CID 163972281
CID 163972281
tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162495277
3-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-1-ol
CID 162495386
N-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
CID 155043558

Frequently Asked Questions

What is the IUPAC name of 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (CID 155042773) is 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is CCN1CC=C(c2ccc3c(c2)C(Nc2cccc(OC)c2)CCn2nnc(C)c2-3)CC1.
What is the InChIKey of 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is MHYXZNSZXKMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-4-30-13-10-19(11-14-30)20-8-9-23-24(16-20)25(12-15-31-26(23)18(2)28-29-31)27-21-6-5-7-22(17-21)32-3/h5-10,16-17,25,27H,4,11-15H2,1-3H3.
What are the key properties of 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 429.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 155042773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).