(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole

C33H40N6 — CID 145431802

IUPAC(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole
SMILESC/C1=C/C(c2[nH]c3ccc(C4CCN(C(C)c5ccc(C)nn5)CC4)cc3c2C(C)C)=C\CCC2N=CN=C12
InChIInChI=1S/C33H40N6/c1-20(2)31-27-18-25(24-13-15-39(16-14-24)23(5)28-11-9-22(4)37-38-28)10-12-29(27)36-33(31)26-7-6-8-30-32(21(3)17-26)35-19-34-30/h7,9-12,17-20,23-24,30,36H,6,8,13-16H2,1-5H3/b21-17-,26-7+
InChIKeyBJCBYQRYNLPJNL-SXUDSVIGSA-N
MW520.73 g/mol
LogP7.31
Rot. Bonds5

About (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole

(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole (PubChem CID 145431802) has the molecular formula C33H40N6 and a molecular weight of 520.73 g/mol. Its IUPAC name is (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole.

Molecular Properties

Compound Name(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole
PubChem CID145431802
Molecular FormulaC33H40N6
Molecular Weight520.73 g/mol
Exact Mass520.33
IUPAC Name(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole
SMILESC/C1=C/C(c2[nH]c3ccc(C4CCN(C(C)c5ccc(C)nn5)CC4)cc3c2C(C)C)=C\CCC2N=CN=C12
InChIInChI=1S/C33H40N6/c1-20(2)31-27-18-25(24-13-15-39(16-14-24)23(5)28-11-9-22(4)37-38-28)10-12-29(27)36-33(31)26-7-6-8-30-32(21(3)17-26)35-19-34-30/h7,9-12,17-20,23-24,30,36H,6,8,13-16H2,1-5H3/b21-17-,26-7+
InChIKeyBJCBYQRYNLPJNL-SXUDSVIGSA-N
XLogP7.31
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole with MolForge

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Related Compounds

(4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile
CID 145431865
(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole
CID 145432023
1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 163971159
4-[[4-[2-[(4Z,6E)-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 145431980
3-[4-[2-[(1E,7Z)-6-imino-7-methylcycloocta-1,7-dien-1-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]propan-1-ol
CID 145431798
2-(5-fluoro-2-methyl-4-pyridinyl)-5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134329447
2-(2,6-dimethyl-4-pyridinyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329839
5-piperidin-4-yl-3-propan-2-yl-2-(2,3,6-trimethyl-4-pyridinyl)-1H-indole
CID 134330320
6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridine
CID 155642634
2-(2,6-dimethyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329762
5-(1-cyclohexylpiperidin-4-yl)-2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
CID 161065761
2-(2,6-dimethyl-4-pyridinyl)-5-[1-[(1-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134329543

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole?
The IUPAC name of (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole (CID 145431802) is (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole.
What is the SMILES notation for (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole?
The canonical SMILES for (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole is C/C1=C/C(c2[nH]c3ccc(C4CCN(C(C)c5ccc(C)nn5)CC4)cc3c2C(C)C)=C\CCC2N=CN=C12.
What is the InChIKey of (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole?
The InChIKey is BJCBYQRYNLPJNL-SXUDSVIGSA-N. The full InChI is InChI=1S/C33H40N6/c1-20(2)31-27-18-25(24-13-15-39(16-14-24)23(5)28-11-9-22(4)37-38-28)10-12-29(27)36-33(31)26-7-6-8-30-32(21(3)17-26)35-19-34-30/h7,9-12,17-20,23-24,30,36H,6,8,13-16H2,1-5H3/b21-17-,26-7+.
What are the key properties of (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole?
(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole has a molecular weight of 520.73 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole is sourced from PubChem (CID 145431802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).