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

C29H30N4O5S — CID 59635133

IUPAC[4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ncccc2OC)CC1
InChIInChI=1S/C29H30N4O5S/c1-37-25-8-5-12-30-24(25)19-32-14-16-33(17-15-32)29(34)23-11-10-21(18-26(23)38-2)20-39(35,36)27-9-3-6-22-7-4-13-31-28(22)27/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyDRCJWCGANIQOHJ-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.58
Rot. Bonds8

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

[4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59635133) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59635133
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name[4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ncccc2OC)CC1
InChIInChI=1S/C29H30N4O5S/c1-37-25-8-5-12-30-24(25)19-32-14-16-33(17-15-32)29(34)23-11-10-21(18-26(23)38-2)20-39(35,36)27-9-3-6-22-7-4-13-31-28(22)27/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyDRCJWCGANIQOHJ-UHFFFAOYSA-N
XLogP3.58
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854705
N-[4-[4-(3-fluoropyridine-4-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634767
[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
N-[4-[4-(3-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59634781
[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
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59634882

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59635133) is [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ncccc2OC)CC1.
What is the InChIKey of [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is DRCJWCGANIQOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-37-25-8-5-12-30-24(25)19-32-14-16-33(17-15-32)29(34)23-11-10-21(18-26(23)38-2)20-39(35,36)27-9-3-6-22-7-4-13-31-28(22)27/h3-13,18H,14-17,19-20H2,1-2H3.
What are the key properties of [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 546.65 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59635133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).