1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one

C38H48N4O3 — CID 134460462

IUPAC1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one
SMILESCC1/C=C(/C(=O)CCCc2ccc(N3CCC(O)CC3)nc2)c2cc(-c3cncc(CN4CCC(O)CC4)c3)ccc2CCC1
InChIInChI=1S/C38H48N4O3/c1-27-4-2-6-30-9-10-31(32-21-29(23-39-25-32)26-41-16-12-33(43)13-17-41)22-35(30)36(20-27)37(45)7-3-5-28-8-11-38(40-24-28)42-18-14-34(44)15-19-42/h8-11,20-25,27,33-34,43-44H,2-7,12-19,26H2,1H3/b36-20+
InChIKeyQDDBXBBEUZQZEU-ZSNJKBEMSA-N
MW608.83 g/mol
LogP6.01
Rot. Bonds9

About 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one

1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one (PubChem CID 134460462) has the molecular formula C38H48N4O3 and a molecular weight of 608.83 g/mol. Its IUPAC name is 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one
PubChem CID134460462
Molecular FormulaC38H48N4O3
Molecular Weight608.83 g/mol
Exact Mass608.37
IUPAC Name1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one
SMILESCC1/C=C(/C(=O)CCCc2ccc(N3CCC(O)CC3)nc2)c2cc(-c3cncc(CN4CCC(O)CC4)c3)ccc2CCC1
InChIInChI=1S/C38H48N4O3/c1-27-4-2-6-30-9-10-31(32-21-29(23-39-25-32)26-41-16-12-33(43)13-17-41)22-35(30)36(20-27)37(45)7-3-5-28-8-11-38(40-24-28)42-18-14-34(44)15-19-42/h8-11,20-25,27,33-34,43-44H,2-7,12-19,26H2,1H3/b36-20+
InChIKeyQDDBXBBEUZQZEU-ZSNJKBEMSA-N
XLogP6.01
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
CID 134460546
(2R)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-2-methyl-1,2-dihydroquinoline-4-carboxamide
CID 142333341
8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123745278
N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382212
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450822
7-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 123910750
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450820
N-(3-fluorophenyl)-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-(3-fluorophenyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 159954238
N-cyclohexyl-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382226
N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 134460540
5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2H-indazole-3-carbaldehyde
CID 123662374
N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381916

Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one?
The IUPAC name of 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one (CID 134460462) is 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one?
The canonical SMILES for 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one is CC1/C=C(/C(=O)CCCc2ccc(N3CCC(O)CC3)nc2)c2cc(-c3cncc(CN4CCC(O)CC4)c3)ccc2CCC1.
What is the InChIKey of 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one?
The InChIKey is QDDBXBBEUZQZEU-ZSNJKBEMSA-N. The full InChI is InChI=1S/C38H48N4O3/c1-27-4-2-6-30-9-10-31(32-21-29(23-39-25-32)26-41-16-12-33(43)13-17-41)22-35(30)36(20-27)37(45)7-3-5-28-8-11-38(40-24-28)42-18-14-34(44)15-19-42/h8-11,20-25,27,33-34,43-44H,2-7,12-19,26H2,1H3/b36-20+.
What are the key properties of 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one?
1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one has a molecular weight of 608.83 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-7-methyl-7,8,9,10-tetrahydrobenzo[8]annulen-5-yl]-4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 134460462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).