(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

C33H45N3 — CID 142584457

IUPAC(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
SMILESC=C(Nc1ccc(=C)/c(=C\C(=C/C)C2=CCC=C2)c1)C1=CCC(N2C[C@H](C)C[C@H](C)C2)=NC=C1.CC.[H][H]
InChIInChI=1S/C31H37N3.C2H6.H2/c1-6-26(28-9-7-8-10-28)18-29-19-30(13-11-24(29)4)33-25(5)27-12-14-31(32-16-15-27)34-20-22(2)17-23(3)21-34;1-2;/h6-7,9-13,15-16,18-19,22-23,33H,4-5,8,14,17,20-21H2,1-3H3;1-2H3;1H/b26-6+,29-18-;;/t22-,23+;;
InChIKeyLRQAHSBVIHVEDE-VZRGVRASSA-N
MW483.74 g/mol
LogP7.13
Rot. Bonds5

About (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

(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 (PubChem CID 142584457) has the molecular formula C33H45N3 and a molecular weight of 483.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142584457
Molecular FormulaC33H45N3
Molecular Weight483.74 g/mol
Exact Mass483.36
IUPAC Name(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
SMILESC=C(Nc1ccc(=C)/c(=C\C(=C/C)C2=CCC=C2)c1)C1=CCC(N2C[C@H](C)C[C@H](C)C2)=NC=C1.CC.[H][H]
InChIInChI=1S/C31H37N3.C2H6.H2/c1-6-26(28-9-7-8-10-28)18-29-19-30(13-11-24(29)4)33-25(5)27-12-14-31(32-16-15-27)34-20-22(2)17-23(3)21-34;1-2;/h6-7,9-13,15-16,18-19,22-23,33H,4-5,8,14,17,20-21H2,1-3H3;1-2H3;1H/b26-6+,29-18-;;/t22-,23+;;
InChIKeyLRQAHSBVIHVEDE-VZRGVRASSA-N
XLogP7.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

N,N-diethyl-5-(piperidin-4-yl)-3H-azepin-2-amine
CID 172418747
N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
CID 91067657
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
5-ethenyl-6-methylidene-2-(1-methylpiperidin-4-yl)-4-prop-1-en-2-yl-1H-pyrimidine
CID 142187236
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine
CID 142511208
2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene
CID 142511349
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
N-[(3E)-3-(1-ethenyl-5-methylpiperidin-2-ylidene)but-1-en-2-yl]-N'-methylethanimidamide
CID 164594284
2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine
CID 167066107
butane;(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;ethane;propane
CID 168184633
butane;(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;propane
CID 168184906
4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine
CID 176525253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Nc1ccc(=C)/c(=C\C(=C/C)C2=CCC=C2)c1)C1=CCC(N2C[C@H](C)C[C@H](C)C2)=NC=C1.CC.[H][H].
What is the InChIKey of (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?
The InChIKey is LRQAHSBVIHVEDE-VZRGVRASSA-N. The full InChI is InChI=1S/C31H37N3.C2H6.H2/c1-6-26(28-9-7-8-10-28)18-29-19-30(13-11-24(29)4)33-25(5)27-12-14-31(32-16-15-27)34-20-22(2)17-23(3)21-34;1-2;/h6-7,9-13,15-16,18-19,22-23,33H,4-5,8,14,17,20-21H2,1-3H3;1-2H3;1H/b26-6+,29-18-;;/t22-,23+;;.
What are the key properties of (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?
(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 has a molecular weight of 483.74 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142584457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).