1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one

C28H32ClN3O4 — CID 157341417

IUPAC1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one
SMILESCc1c(C(=O)CCC2COCCO2)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C28H32ClN3O4/c1-19-24(27(33)9-6-23-18-35-14-15-36-23)7-8-26-25(19)17-32(30-26)16-20-10-12-31(13-11-20)28(34)21-2-4-22(29)5-3-21/h2-5,7-8,17,20,23H,6,9-16,18H2,1H3
InChIKeyUDOVKINRGKRSSJ-UHFFFAOYSA-N
MW510.03 g/mol
LogP4.93
Rot. Bonds7

About 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one

1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one (PubChem CID 157341417) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one
PubChem CID157341417
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one
SMILESCc1c(C(=O)CCC2COCCO2)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C28H32ClN3O4/c1-19-24(27(33)9-6-23-18-35-14-15-36-23)7-8-26-25(19)17-32(30-26)16-20-10-12-31(13-11-20)28(34)21-2-4-22(29)5-3-21/h2-5,7-8,17,20,23H,6,9-16,18H2,1H3
InChIKeyUDOVKINRGKRSSJ-UHFFFAOYSA-N
XLogP4.93
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one
CID 158495401
3-[(2R)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;3-[(2S)-1,4-dioxan-2-yl]-1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]propan-1-one;methane
CID 158215437
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 160997712
1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2R)-oxan-2-yl]propan-1-one
CID 160997713
1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one
CID 157445442
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
(4R)-1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxypentan-1-one
CID 161108495
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one?
The IUPAC name of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one (CID 157341417) is 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one is Cc1c(C(=O)CCC2COCCO2)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one?
The InChIKey is UDOVKINRGKRSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-19-24(27(33)9-6-23-18-35-14-15-36-23)7-8-26-25(19)17-32(30-26)16-20-10-12-31(13-11-20)28(34)21-2-4-22(29)5-3-21/h2-5,7-8,17,20,23H,6,9-16,18H2,1H3.
What are the key properties of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one?
1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one has a molecular weight of 510.03 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one is sourced from PubChem (CID 157341417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).