(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde

C33H42N4O — CID 143343087

IUPAC(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde
SMILESC=C(C)/N=C(\C=C(/C)C(=C)NC1C/C=C\C(C=O)=C/CCC1)C(=C)NCC1=CC2=C(CC=C1)CCC(=C)N2
InChIInChI=1S/C33H42N4O/c1-23(2)35-32(19-24(3)26(5)37-31-15-8-7-11-28(22-38)12-10-16-31)27(6)34-21-29-13-9-14-30-18-17-25(4)36-33(30)20-29/h9-13,19-20,22,31,34,36-37H,1,4-8,14-18,21H2,2-3H3/b12-10-,24-19+,28-11+,35-32+
InChIKeyVSIJESVNBLVKFY-OTDKRWHKSA-N
MW510.73 g/mol
LogP6.78
Rot. Bonds10

About (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde

(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde (PubChem CID 143343087) has the molecular formula C33H42N4O and a molecular weight of 510.73 g/mol. Its IUPAC name is (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde
PubChem CID143343087
Molecular FormulaC33H42N4O
Molecular Weight510.73 g/mol
Exact Mass510.34
IUPAC Name(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde
SMILESC=C(C)/N=C(\C=C(/C)C(=C)NC1C/C=C\C(C=O)=C/CCC1)C(=C)NCC1=CC2=C(CC=C1)CCC(=C)N2
InChIInChI=1S/C33H42N4O/c1-23(2)35-32(19-24(3)26(5)37-31-15-8-7-11-28(22-38)12-10-16-31)27(6)34-21-29-13-9-14-30-18-17-25(4)36-33(30)20-29/h9-13,19-20,22,31,34,36-37H,1,4-8,14-18,21H2,2-3H3/b12-10-,24-19+,28-11+,35-32+
InChIKeyVSIJESVNBLVKFY-OTDKRWHKSA-N
XLogP6.78
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde 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

ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane
CID 143343086
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
CID 143347038
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
CID 143347039

Frequently Asked Questions

What is the IUPAC name of (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde?
The IUPAC name of (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde (CID 143343087) is (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde.
What is the SMILES notation for (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde?
The canonical SMILES for (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde is C=C(C)/N=C(\C=C(/C)C(=C)NC1C/C=C\C(C=O)=C/CCC1)C(=C)NCC1=CC2=C(CC=C1)CCC(=C)N2.
What is the InChIKey of (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde?
The InChIKey is VSIJESVNBLVKFY-OTDKRWHKSA-N. The full InChI is InChI=1S/C33H42N4O/c1-23(2)35-32(19-24(3)26(5)37-31-15-8-7-11-28(22-38)12-10-16-31)27(6)34-21-29-13-9-14-30-18-17-25(4)36-33(30)20-29/h9-13,19-20,22,31,34,36-37H,1,4-8,14-18,21H2,2-3H3/b12-10-,24-19+,28-11+,35-32+.
What are the key properties of (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde?
(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde has a molecular weight of 510.73 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde is sourced from PubChem (CID 143343087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).