[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C26H26N4O4S — CID 157094137

IUPAC[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILES[C-]#[N+]C1(c2ccc(-c3c(C(=O)N4CCN(S(C)(=O)=O)CC4)cnc4cc(OC)ccc34)cc2)CC1
InChIInChI=1S/C26H26N4O4S/c1-27-26(10-11-26)19-6-4-18(5-7-19)24-21-9-8-20(34-2)16-23(21)28-17-22(24)25(31)29-12-14-30(15-13-29)35(3,32)33/h4-9,16-17H,10-15H2,2-3H3
InChIKeyAEZXRLFLMSPIGJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.54
Rot. Bonds5

About [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 157094137) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID157094137
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILES[C-]#[N+]C1(c2ccc(-c3c(C(=O)N4CCN(S(C)(=O)=O)CC4)cnc4cc(OC)ccc34)cc2)CC1
InChIInChI=1S/C26H26N4O4S/c1-27-26(10-11-26)19-6-4-18(5-7-19)24-21-9-8-20(34-2)16-23(21)28-17-22(24)25(31)29-12-14-30(15-13-29)35(3,32)33/h4-9,16-17H,10-15H2,2-3H3
InChIKeyAEZXRLFLMSPIGJ-UHFFFAOYSA-N
XLogP3.54
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904
1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 174243811
1-[4-[6-(4-methylsulfonylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581379
[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 25211540
[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 167408421
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-methoxyquinolin-3-yl]-(4-methylsulfinylpiperazin-1-yl)methanone
CID 142581360
1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 171561042
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
(4-methoxyphenyl)-[4-(1-methylsulfonylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916336
4-amino-7-methoxyquinoline-3-carboxylic acid
CID 50877276
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
4-(2-amino-4-methoxybenzoyl)piperazine-1-sulfonamide
CID 115412870

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 157094137) is [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is [C-]#[N+]C1(c2ccc(-c3c(C(=O)N4CCN(S(C)(=O)=O)CC4)cnc4cc(OC)ccc34)cc2)CC1.
What is the InChIKey of [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is AEZXRLFLMSPIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-27-26(10-11-26)19-6-4-18(5-7-19)24-21-9-8-20(34-2)16-23(21)28-17-22(24)25(31)29-12-14-30(15-13-29)35(3,32)33/h4-9,16-17H,10-15H2,2-3H3.
What are the key properties of [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 490.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 157094137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).