1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C24H33N3O3 — CID 45218374

IUPAC1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCOc1cccc(CC2(CO)CCCN(C(=O)CCc3n[nH]c4c3CCCC4)C2)c1
InChIInChI=1S/C24H33N3O3/c1-30-19-7-4-6-18(14-19)15-24(17-28)12-5-13-27(16-24)23(29)11-10-22-20-8-2-3-9-21(20)25-26-22/h4,6-7,14,28H,2-3,5,8-13,15-17H2,1H3,(H,25,26)
InChIKeyIARDSUSTKBWUIL-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 45218374) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID45218374
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCOc1cccc(CC2(CO)CCCN(C(=O)CCc3n[nH]c4c3CCCC4)C2)c1
InChIInChI=1S/C24H33N3O3/c1-30-19-7-4-6-18(14-19)15-24(17-28)12-5-13-27(16-24)23(29)11-10-22-20-8-2-3-9-21(20)25-26-22/h4,6-7,14,28H,2-3,5,8-13,15-17H2,1H3,(H,25,26)
InChIKeyIARDSUSTKBWUIL-UHFFFAOYSA-N
XLogP3.07
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 70735997
1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 133134108
(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
1-[2-[6-(4-methoxyphenyl)-2-pyridinyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 127250561
3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45217063
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42358459
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42591966
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 167762493

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 45218374) is 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is COc1cccc(CC2(CO)CCCN(C(=O)CCc3n[nH]c4c3CCCC4)C2)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is IARDSUSTKBWUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-30-19-7-4-6-18(14-19)15-24(17-28)12-5-13-27(16-24)23(29)11-10-22-20-8-2-3-9-21(20)25-26-22/h4,6-7,14,28H,2-3,5,8-13,15-17H2,1H3,(H,25,26).
What are the key properties of 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 411.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 45218374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).