[4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C30H32N4O5S — CID 147584377

IUPAC[4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cnc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)c(C)c3)CC2)c(OC)c1
InChIInChI=1S/C30H32N4O5S/c1-21-16-23(9-10-24(21)20-40(36,37)28-8-4-6-22-7-5-11-31-29(22)28)30(35)34-14-12-33(13-15-34)19-26-27(39-3)17-25(38-2)18-32-26/h4-11,16-18H,12-15,19-20H2,1-3H3
InChIKeyFXBFMISXOWBUSQ-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.89
Rot. Bonds8

About [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 147584377) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID147584377
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name[4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cnc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)c(C)c3)CC2)c(OC)c1
InChIInChI=1S/C30H32N4O5S/c1-21-16-23(9-10-24(21)20-40(36,37)28-8-4-6-22-7-5-11-31-29(22)28)30(35)34-14-12-33(13-15-34)19-26-27(39-3)17-25(38-2)18-32-26/h4-11,16-18H,12-15,19-20H2,1-3H3
InChIKeyFXBFMISXOWBUSQ-UHFFFAOYSA-N
XLogP3.89
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

13-Methoxy-16,16-dioxo-16lambda6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one
CID 71041623
N-[4-[4-hydroxy-4-(3-methoxy-2-pyridinyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447730
[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[4-[(3,5-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634789
[4-[(3-Fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634792
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634811
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
[4-[(5-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634845
[4-[(2-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634847
[4-[(3-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634897
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 59634898

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 147584377) is [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cnc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)c(C)c3)CC2)c(OC)c1.
What is the InChIKey of [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is FXBFMISXOWBUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-21-16-23(9-10-24(21)20-40(36,37)28-8-4-6-22-7-5-11-31-29(22)28)30(35)34-14-12-33(13-15-34)19-26-27(39-3)17-25(38-2)18-32-26/h4-11,16-18H,12-15,19-20H2,1-3H3.
What are the key properties of [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 560.68 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 147584377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).