1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone

C36H50N4O3 — CID 145431902

IUPAC1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone
SMILESCCCC(C1=C/CCC2N=CN=C2/C(OC)=C\1)=C(\c1cc(C2CCN(CC(=O)N3CC[C@@H](O)C3)CC2)ccc1C)C(C)C
InChIInChI=1S/C36H50N4O3/c1-6-8-30(28-9-7-10-32-36(38-23-37-32)33(20-28)43-5)35(24(2)3)31-19-27(12-11-25(31)4)26-13-16-39(17-14-26)22-34(42)40-18-15-29(41)21-40/h9,11-12,19-20,23-24,26,29,32,41H,6-8,10,13-18,21-22H2,1-5H3/b28-9+,33-20+,35-30+/t29-,32?/m1/s1
InChIKeyIXOYVYIDSGKLGF-VNXDHQTRSA-N
MW586.82 g/mol
LogP6.08
Rot. Bonds9

About 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone (PubChem CID 145431902) has the molecular formula C36H50N4O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone
PubChem CID145431902
Molecular FormulaC36H50N4O3
Molecular Weight586.82 g/mol
Exact Mass586.39
IUPAC Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone
SMILESCCCC(C1=C/CCC2N=CN=C2/C(OC)=C\1)=C(\c1cc(C2CCN(CC(=O)N3CC[C@@H](O)C3)CC2)ccc1C)C(C)C
InChIInChI=1S/C36H50N4O3/c1-6-8-30(28-9-7-10-32-36(38-23-37-32)33(20-28)43-5)35(24(2)3)31-19-27(12-11-25(31)4)26-13-16-39(17-14-26)22-34(42)40-18-15-29(41)21-40/h9,11-12,19-20,23-24,26,29,32,41H,6-8,10,13-18,21-22H2,1-5H3/b28-9+,33-20+,35-30+/t29-,32?/m1/s1
InChIKeyIXOYVYIDSGKLGF-VNXDHQTRSA-N
XLogP6.08
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

6-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]-4-(trifluoromethyl)-9,9a-dihydro-8H-cycloocta[d]imidazole
CID 162607138
2-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 134329526
(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine
CID 145432112
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 134330087
2-(methylamino)-1-[4-[4-methyl-3-[(3E,5E,6Z)-2,7,8-trimethyl-5-(3-methylbut-3-en-2-ylidene)-4-propyldeca-3,6-dien-3-yl]phenyl]piperidin-1-yl]ethanone
CID 142302499
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 133267233
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134230264
2-[4-[3-[(3E,5E,6E)-5-ethylidene-7-(2-hydroxypropan-2-yl)-8-imino-2-methyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]acetamide;methanamine
CID 145432020
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-hydroxy-2-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103863834
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone
CID 58969991
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone (CID 145431902) is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone is CCCC(C1=C/CCC2N=CN=C2/C(OC)=C\1)=C(\c1cc(C2CCN(CC(=O)N3CC[C@@H](O)C3)CC2)ccc1C)C(C)C.
What is the InChIKey of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone?
The InChIKey is IXOYVYIDSGKLGF-VNXDHQTRSA-N. The full InChI is InChI=1S/C36H50N4O3/c1-6-8-30(28-9-7-10-32-36(38-23-37-32)33(20-28)43-5)35(24(2)3)31-19-27(12-11-25(31)4)26-13-16-39(17-14-26)22-34(42)40-18-15-29(41)21-40/h9,11-12,19-20,23-24,26,29,32,41H,6-8,10,13-18,21-22H2,1-5H3/b28-9+,33-20+,35-30+/t29-,32?/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone?
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone has a molecular weight of 586.82 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-[3-[(E)-4-[(4E,6E)-4-methoxy-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-2-methylhept-3-en-3-yl]-4-methylphenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 145431902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).