4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine

C32H37N5 — CID 154655003

IUPAC4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine
SMILESC=C/C(=C\C(=C/C)c1ccc2c(c1)C(C(=C)Nc1cnccc1NC(=C)C1CC1)=N2)CN1CCCCC1
InChIInChI=1S/C32H37N5/c1-5-24(21-37-16-8-7-9-17-37)18-25(6-2)27-12-13-29-28(19-27)32(36-29)23(4)35-31-20-33-15-14-30(31)34-22(3)26-10-11-26/h5-6,12-15,18-20,26,35H,1,3-4,7-11,16-17,21H2,2H3,(H,33,34)/b24-18+,25-6+
InChIKeyGLDADAREFFFKCF-GVIWPKLQSA-N
MW491.68 g/mol
LogP7.48
Rot. Bonds11

About 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine

4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine (PubChem CID 154655003) has the molecular formula C32H37N5 and a molecular weight of 491.68 g/mol. Its IUPAC name is 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine
PubChem CID154655003
Molecular FormulaC32H37N5
Molecular Weight491.68 g/mol
Exact Mass491.30
IUPAC Name4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine
SMILESC=C/C(=C\C(=C/C)c1ccc2c(c1)C(C(=C)Nc1cnccc1NC(=C)C1CC1)=N2)CN1CCCCC1
InChIInChI=1S/C32H37N5/c1-5-24(21-37-16-8-7-9-17-37)18-25(6-2)27-12-13-29-28(19-27)32(36-29)23(4)35-31-20-33-15-14-30(31)34-22(3)26-10-11-26/h5-6,12-15,18-20,26,35H,1,3-4,7-11,16-17,21H2,2H3,(H,33,34)/b24-18+,25-6+
InChIKeyGLDADAREFFFKCF-GVIWPKLQSA-N
XLogP7.48
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine 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

2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
CID 145308584
2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145036151
6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
CID 145035781
5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine
CID 145033743
N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine
CID 145036060
5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 145254508
2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine
CID 145037329
3-(1-piperidin-1-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288317
N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138606091
(3E,5E)-N-(1-cyclopropylethenyl)-5-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308161
ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine
CID 145308776
(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145254095

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine?
The IUPAC name of 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine (CID 154655003) is 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine?
The canonical SMILES for 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine is C=C/C(=C\C(=C/C)c1ccc2c(c1)C(C(=C)Nc1cnccc1NC(=C)C1CC1)=N2)CN1CCCCC1.
What is the InChIKey of 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine?
The InChIKey is GLDADAREFFFKCF-GVIWPKLQSA-N. The full InChI is InChI=1S/C32H37N5/c1-5-24(21-37-16-8-7-9-17-37)18-25(6-2)27-12-13-29-28(19-27)32(36-29)23(4)35-31-20-33-15-14-30(31)34-22(3)26-10-11-26/h5-6,12-15,18-20,26,35H,1,3-4,7-11,16-17,21H2,2H3,(H,33,34)/b24-18+,25-6+.
What are the key properties of 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine?
4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine has a molecular weight of 491.68 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyclopropylethenyl)-3-N-[1-[3-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]ethenyl]pyridine-3,4-diamine is sourced from PubChem (CID 154655003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).