4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine

C37H51N3O — CID 142302316

About 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine

4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine (PubChem CID 142302316) has the molecular formula C37H51N3O and a molecular weight of 553.84 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine
• PubChem CID: 142302316
• Molecular Formula: C37H51N3O
• Molecular Weight: 553.84 g/mol
• Exact Mass: 553.40
• IUPAC Name: 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine
• SMILES: C=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC4CN(CC5=CCCC=C5)CCO4)CC3)cc2c1C(C)C
• InChI: InChI=1S/C37H51N3O/c1-26(2)20-32(21-27(3)4)37-36(28(5)6)34-22-31(12-13-35(34)38-37)30-14-16-39(17-15-30)24-33-25-40(18-19-41-33)23-29-10-8-7-9-11-29/h8,10-13,20-22,28,30,33,38H,1,7,9,14-19,23-25H2,2-6H3/b32-20+
• InChIKey: LTMFDTLOMVEJGD-UZWMFBFFSA-N
• XLogP: 8.37
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.84
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine?

The IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine (CID 142302316) is 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine.

What is the SMILES notation for 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine?

The canonical SMILES for 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine is C=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC4CN(CC5=CCCC=C5)CCO4)CC3)cc2c1C(C)C.

What is the InChIKey of 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine?

The InChIKey is LTMFDTLOMVEJGD-UZWMFBFFSA-N. The full InChI is InChI=1S/C37H51N3O/c1-26(2)20-32(21-27(3)4)37-36(28(5)6)34-22-31(12-13-35(34)38-37)30-14-16-39(17-15-30)24-33-25-40(18-19-41-33)23-29-10-8-7-9-11-29/h8,10-13,20-22,28,30,33,38H,1,7,9,14-19,23-25H2,2-6H3/b32-20+.

What are the key properties of 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine?

4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine has a molecular weight of 553.84 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine is sourced from PubChem (CID 142302316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).