N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide

C22H23N3O3S — CID 169187256

IUPACN-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESCC1(NSc2ccc3c(C(=O)C4CC4)cn(NC(=O)C45CC4C5)c(=O)c3c2)CC1
InChIInChI=1S/C22H23N3O3S/c1-21(6-7-21)24-29-14-4-5-15-16(8-14)19(27)25(11-17(15)18(26)12-2-3-12)23-20(28)22-9-13(22)10-22/h4-5,8,11-13,24H,2-3,6-7,9-10H2,1H3,(H,23,28)
InChIKeyVABQIDIRGLCAJZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.22
Rot. Bonds7

About N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide

N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide (PubChem CID 169187256) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide
PubChem CID169187256
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESCC1(NSc2ccc3c(C(=O)C4CC4)cn(NC(=O)C45CC4C5)c(=O)c3c2)CC1
InChIInChI=1S/C22H23N3O3S/c1-21(6-7-21)24-29-14-4-5-15-16(8-14)19(27)25(11-17(15)18(26)12-2-3-12)23-20(28)22-9-13(22)10-22/h4-5,8,11-13,24H,2-3,6-7,9-10H2,1H3,(H,23,28)
InChIKeyVABQIDIRGLCAJZ-UHFFFAOYSA-N
XLogP3.22
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide?
The IUPAC name of N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide (CID 169187256) is N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide.
What is the SMILES notation for N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide?
The canonical SMILES for N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide is CC1(NSc2ccc3c(C(=O)C4CC4)cn(NC(=O)C45CC4C5)c(=O)c3c2)CC1.
What is the InChIKey of N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide?
The InChIKey is VABQIDIRGLCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-21(6-7-21)24-29-14-4-5-15-16(8-14)19(27)25(11-17(15)18(26)12-2-3-12)23-20(28)22-9-13(22)10-22/h4-5,8,11-13,24H,2-3,6-7,9-10H2,1H3,(H,23,28).
What are the key properties of N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide?
N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropanecarbonyl)-7-[(1-methylcyclopropyl)amino]sulfanyl-1-oxoisoquinolin-2-yl]bicyclo[1.1.0]butane-1-carboxamide is sourced from PubChem (CID 169187256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).