(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine

C31H41N5 — CID 143346983

IUPAC(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
SMILESC=C/C=C1/N=C(C(=C)NCC2=CCC3=C(C=C2)CCN(/C(C)=C(\N)C(=C)CC)C3)C=C(C(=C)C)N1C
InChIInChI=1S/C31H41N5/c1-9-11-30-34-28(18-29(21(3)4)35(30)8)23(6)33-19-25-12-14-26-16-17-36(20-27(26)15-13-25)24(7)31(32)22(5)10-2/h9,11-14,18,33H,1,3,5-6,10,15-17,19-20,32H2,2,4,7-8H3/b30-11-,31-24-
InChIKeyIUUKTHQRAIGSCL-GZESGKABSA-N
MW483.70 g/mol
LogP6.01
Rot. Bonds9

About (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine

(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine (PubChem CID 143346983) has the molecular formula C31H41N5 and a molecular weight of 483.70 g/mol. Its IUPAC name is (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine.

Molecular Properties

Compound Name(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
PubChem CID143346983
Molecular FormulaC31H41N5
Molecular Weight483.70 g/mol
Exact Mass483.34
IUPAC Name(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
SMILESC=C/C=C1/N=C(C(=C)NCC2=CCC3=C(C=C2)CCN(/C(C)=C(\N)C(=C)CC)C3)C=C(C(=C)C)N1C
InChIInChI=1S/C31H41N5/c1-9-11-30-34-28(18-29(21(3)4)35(30)8)23(6)33-19-25-12-14-26-16-17-36(20-27(26)15-13-25)24(7)31(32)22(5)10-2/h9,11-14,18,33H,1,3,5-6,10,15-17,19-20,32H2,2,4,7-8H3/b30-11-,31-24-
InChIKeyIUUKTHQRAIGSCL-GZESGKABSA-N
XLogP6.01
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine with MolForge

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Related Compounds

N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
CID 143722045
17-Methyl-16-(pyrrolidin-1-ylmethyl)-2,5,13-triazatetracyclo[12.4.0.01,5.06,11]octadeca-3,6,9,11,13,15,17-heptaene
CID 68149160
N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
CID 142562233
ethene;(6E)-2-ethenyl-7-ethyl-N-[1-(1-methyl-2-propan-2-ylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-1-amine
CID 143341978
3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine
CID 143342498
N,4-bis(ethenyl)-1-methyl-6-(2-methylprop-2-enyl)pyrimidin-2-imine;ethene;(2E,4Z)-2-ethyl-1-N,4-N,4-N,5-tetramethylocta-2,4,7-triene-1,4-diamine
CID 143342947
(2E)-6-but-1-en-2-yl-4-ethenyl-1-methyl-2-prop-2-enylidenepyrimidine;methanamine
CID 143343106
acetylene;N-[(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenamine;ethane
CID 143343143
acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344310
(6E)-3-ethenyl-7-methyl-8-methylidene-N-[1-(1-methyl-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-2-amine;prop-1-en-2-amine
CID 143345421
Ethane;methane;6-[2-(methylideneamino)ethylidene]-3-[2-(2,3,6,7-tetrahydroazepin-1-yl)-2,3-dihydropyridin-4-yl]cyclohexa-2,4-dien-1-imine
CID 143558592
N-(2-cyclohepta-1,4,6-trien-1-ylethyl)-N,N'-dimethyl-N'-[1-[(Z)-2-methyliminoethylideneamino]ethenyl]ethane-1,2-diamine;N-[(2Z,4Z)-hepta-2,4-dien-2-yl]methanimine;N-methylethanamine
CID 144147440

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine?
The IUPAC name of (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine (CID 143346983) is (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine.
What is the SMILES notation for (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine?
The canonical SMILES for (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine is C=C/C=C1/N=C(C(=C)NCC2=CCC3=C(C=C2)CCN(/C(C)=C(\N)C(=C)CC)C3)C=C(C(=C)C)N1C.
What is the InChIKey of (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine?
The InChIKey is IUUKTHQRAIGSCL-GZESGKABSA-N. The full InChI is InChI=1S/C31H41N5/c1-9-11-30-34-28(18-29(21(3)4)35(30)8)23(6)33-19-25-12-14-26-16-17-36(20-27(26)15-13-25)24(7)31(32)22(5)10-2/h9,11-14,18,33H,1,3,5-6,10,15-17,19-20,32H2,2,4,7-8H3/b30-11-,31-24-.
What are the key properties of (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine?
(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine has a molecular weight of 483.70 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine is sourced from PubChem (CID 143346983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).