3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione

C27H36N2O2 — CID 142400611

IUPAC3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione
SMILESC/C=C\C1=C(C)CC=C1CC(C)Nc1c(NCCC/C=C/C=C(C)\C=C/C)c(=O)c1=O
InChIInChI=1S/C27H36N2O2/c1-6-12-19(3)14-10-8-9-11-17-28-24-25(27(31)26(24)30)29-21(5)18-22-16-15-20(4)23(22)13-7-2/h6-8,10,12-14,16,21,28-29H,9,11,15,17-18H2,1-5H3/b10-8+,12-6-,13-7-,19-14-
InChIKeySASNNVTTYBEXFY-DGBDEJPTSA-N
MW420.60 g/mol
LogP5.97
Rot. Bonds12

About 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione

3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione (PubChem CID 142400611) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione
PubChem CID142400611
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione
SMILESC/C=C\C1=C(C)CC=C1CC(C)Nc1c(NCCC/C=C/C=C(C)\C=C/C)c(=O)c1=O
InChIInChI=1S/C27H36N2O2/c1-6-12-19(3)14-10-8-9-11-17-28-24-25(27(31)26(24)30)29-21(5)18-22-16-15-20(4)23(22)13-7-2/h6-8,10,12-14,16,21,28-29H,9,11,15,17-18H2,1-5H3/b10-8+,12-6-,13-7-,19-14-
InChIKeySASNNVTTYBEXFY-DGBDEJPTSA-N
XLogP5.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione (CID 142400611) is 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione is C/C=C\C1=C(C)CC=C1CC(C)Nc1c(NCCC/C=C/C=C(C)\C=C/C)c(=O)c1=O.
What is the InChIKey of 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SASNNVTTYBEXFY-DGBDEJPTSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-6-12-19(3)14-10-8-9-11-17-28-24-25(27(31)26(24)30)29-21(5)18-22-16-15-20(4)23(22)13-7-2/h6-8,10,12-14,16,21,28-29H,9,11,15,17-18H2,1-5H3/b10-8+,12-6-,13-7-,19-14-.
What are the key properties of 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione?
3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 420.60 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142400611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).