N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine

C30H45N3 — CID 91457239

IUPACN-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine
SMILESCC1N=C(C2=CCC(C)(C(C)C)C(C)N=C2)C2=C(CC=CCC/C2=N\C2CCCCC2)C1C
InChIInChI=1S/C30H45N3/c1-20(2)30(6)18-17-24(19-31-23(30)5)29-28-26(21(3)22(4)32-29)15-11-8-12-16-27(28)33-25-13-9-7-10-14-25/h8,11,17,19-23,25H,7,9-10,12-16,18H2,1-6H3/b11-8?,33-27+
InChIKeyUQCJVHVBACIKNY-NORFTSBWSA-N
MW447.71 g/mol
LogP7.73
Rot. Bonds3

About N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine

N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine (PubChem CID 91457239) has the molecular formula C30H45N3 and a molecular weight of 447.71 g/mol. Its IUPAC name is N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine.

Molecular Properties

Compound NameN-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine
PubChem CID91457239
Molecular FormulaC30H45N3
Molecular Weight447.71 g/mol
Exact Mass447.36
IUPAC NameN-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine
SMILESCC1N=C(C2=CCC(C)(C(C)C)C(C)N=C2)C2=C(CC=CCC/C2=N\C2CCCCC2)C1C
InChIInChI=1S/C30H45N3/c1-20(2)30(6)18-17-24(19-31-23(30)5)29-28-26(21(3)22(4)32-29)15-11-8-12-16-27(28)33-25-13-9-7-10-14-25/h8,11,17,19-23,25H,7,9-10,12-16,18H2,1-6H3/b11-8?,33-27+
InChIKeyUQCJVHVBACIKNY-NORFTSBWSA-N
XLogP7.73
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,16-Dimethyl-15-(3-methylbut-2-enyl)-2,8-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),8-triene
CID 57053520
(1Z,6Z)-5,12-di(butan-2-yl)-2,5,8,14-tetramethyl-3,10-diazabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
CID 143347963
(1Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-3,10-diazabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
CID 143347975
Ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
CID 143713435
N-[(7Z)-18-methyl-4-tricyclo[11.2.2.11,6]octadec-7-enyl]propan-1-imine
CID 166787896

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine?
The IUPAC name of N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine (CID 91457239) is N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine.
What is the SMILES notation for N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine?
The canonical SMILES for N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine is CC1N=C(C2=CCC(C)(C(C)C)C(C)N=C2)C2=C(CC=CCC/C2=N\C2CCCCC2)C1C.
What is the InChIKey of N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine?
The InChIKey is UQCJVHVBACIKNY-NORFTSBWSA-N. The full InChI is InChI=1S/C30H45N3/c1-20(2)30(6)18-17-24(19-31-23(30)5)29-28-26(21(3)22(4)32-29)15-11-8-12-16-27(28)33-25-13-9-7-10-14-25/h8,11,17,19-23,25H,7,9-10,12-16,18H2,1-6H3/b11-8?,33-27+.
What are the key properties of N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine?
N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine has a molecular weight of 447.71 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(2,3-dimethyl-3-propan-2-yl-2,4-dihydroazepin-6-yl)-3,4-dimethyl-4,5,8,9-tetrahydro-3H-cycloocta[c]pyridin-10-imine is sourced from PubChem (CID 91457239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).