6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine

C31H45N3 — CID 91311795

IUPAC6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine
SMILESCC1=CCC=CN=C1N/C1=C/C(C)=C(/C=C=CCC2CCC(N3CCCCC3)CC2)CCCC1
InChIInChI=1S/C31H45N3/c1-25-12-8-9-21-32-31(25)33-29-16-7-6-15-28(26(2)24-29)14-5-4-13-27-17-19-30(20-18-27)34-22-10-3-11-23-34/h4,9,12,14,21,24,27,30H,3,6-8,10-11,13,15-20,22-23H2,1-2H3,(H,32,33)/b28-26-,29-24+
InChIKeyIWPROGDVORSMKV-FOFGNHMWSA-N
MW459.72 g/mol
LogP7.76
Rot. Bonds5

About 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine

6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine (PubChem CID 91311795) has the molecular formula C31H45N3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine.

Molecular Properties

Compound Name6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine
PubChem CID91311795
Molecular FormulaC31H45N3
Molecular Weight459.72 g/mol
Exact Mass459.36
IUPAC Name6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine
SMILESCC1=CCC=CN=C1N/C1=C/C(C)=C(/C=C=CCC2CCC(N3CCCCC3)CC2)CCCC1
InChIInChI=1S/C31H45N3/c1-25-12-8-9-21-32-31(25)33-29-16-7-6-15-28(26(2)24-29)14-5-4-13-27-17-19-30(20-18-27)34-22-10-3-11-23-34/h4,9,12,14,21,24,27,30H,3,6-8,10-11,13,15-20,22-23H2,1-2H3,(H,32,33)/b28-26-,29-24+
InChIKeyIWPROGDVORSMKV-FOFGNHMWSA-N
XLogP7.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine
CID 139420184
(3Z)-3-[(E)-2-cyclopenta-1,4-dien-1-ylbut-2-enylidene]-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine;ethane;molecular hydrogen
CID 142584457
(2E,4E,6E)-2-[(E)-but-2-en-2-yl]-6-butyl-N-ethenyl-5,9-dimethyl-1-[(2S)-2-methyl-4-propylpiperidin-1-yl]deca-2,4,6,8-tetraen-1-imine
CID 173667524
(9Z)-7-(2-cyclohexylethyl)-1,2-dimethyl-5-methylidene-2,3,4,6-tetrahydropyrido[3,2-e][1,3]diazocine
CID 174213483
(3Z)-3-(2-cyclopenta-1,4-dien-1-ylbut-2-enylidene)-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
CID 142584458

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine?
The IUPAC name of 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine (CID 91311795) is 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine.
What is the SMILES notation for 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine?
The canonical SMILES for 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine is CC1=CCC=CN=C1N/C1=C/C(C)=C(/C=C=CCC2CCC(N3CCCCC3)CC2)CCCC1.
What is the InChIKey of 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine?
The InChIKey is IWPROGDVORSMKV-FOFGNHMWSA-N. The full InChI is InChI=1S/C31H45N3/c1-25-12-8-9-21-32-31(25)33-29-16-7-6-15-28(26(2)24-29)14-5-4-13-27-17-19-30(20-18-27)34-22-10-3-11-23-34/h4,9,12,14,21,24,27,30H,3,6-8,10-11,13,15-20,22-23H2,1-2H3,(H,32,33)/b28-26-,29-24+.
What are the key properties of 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine?
6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine has a molecular weight of 459.72 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(1E,3E)-3-methyl-4-[4-(4-piperidin-1-ylcyclohexyl)buta-1,2-dienyl]cycloocta-1,3-dien-1-yl]-4H-azepin-7-amine is sourced from PubChem (CID 91311795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).