2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol

C30H40N4O — CID 145086894

About 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol

2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol (PubChem CID 145086894) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol.

Molecular Properties

• Compound Name: 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol
• PubChem CID: 145086894
• Molecular Formula: C30H40N4O
• Molecular Weight: 472.68 g/mol
• Exact Mass: 472.32
• IUPAC Name: 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NC3CCCCC(C)C3O)n2)c1
• InChI: InChI=1S/C30H40N4O/c1-7-22(19-31-4)26-16-17-27(25-14-11-13-24(18-25)23(8-2)20-34(5)6)32-30(26)33-28-15-10-9-12-21(3)29(28)35/h7-8,11,13-14,16-21,28-29,35H,2,9-10,12,15H2,1,3-6H3,(H,32,33)/b22-7+,23-20+,31-19+
• InChIKey: ZFVFPTOVJKGDOR-OUVLBWNSSA-N
• XLogP: 6.29
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol?

The IUPAC name of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol (CID 145086894) is 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol.

What is the SMILES notation for 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol?

The canonical SMILES for 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NC3CCCCC(C)C3O)n2)c1.

What is the InChIKey of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol?

The InChIKey is ZFVFPTOVJKGDOR-OUVLBWNSSA-N. The full InChI is InChI=1S/C30H40N4O/c1-7-22(19-31-4)26-16-17-27(25-14-11-13-24(18-25)23(8-2)20-34(5)6)32-30(26)33-28-15-10-9-12-21(3)29(28)35/h7-8,11,13-14,16-21,28-29,35H,2,9-10,12,15H2,1,3-6H3,(H,32,33)/b22-7+,23-20+,31-19+.

What are the key properties of 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol?

2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol has a molecular weight of 472.68 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]amino]-7-methylcycloheptan-1-ol is sourced from PubChem (CID 145086894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).