propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate

C26H36ClN3O4S — CID 123315517

IUPACpropan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CCN(C2CCCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C26H36ClN3O4S/c1-16(2)34-26(33)29-24(32)21-12-14-35-25(21)28-23(31)20-11-13-30(18-7-5-3-4-6-8-18)22-15-17(27)9-10-19(20)22/h9-10,15-16,18,20-21,25H,3-8,11-14H2,1-2H3,(H,28,31)(H,29,32,33)
InChIKeyIXAUULRYBGPSDS-UHFFFAOYSA-N
MW522.11 g/mol
LogP5.21
Rot. Bonds5

About propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate

propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate (PubChem CID 123315517) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate
PubChem CID123315517
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Namepropan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CCN(C2CCCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C26H36ClN3O4S/c1-16(2)34-26(33)29-24(32)21-12-14-35-25(21)28-23(31)20-11-13-30(18-7-5-3-4-6-8-18)22-15-17(27)9-10-19(20)22/h9-10,15-16,18,20-21,25H,3-8,11-14H2,1-2H3,(H,28,31)(H,29,32,33)
InChIKeyIXAUULRYBGPSDS-UHFFFAOYSA-N
XLogP5.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.11
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate (CID 123315517) is propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate is CC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CCN(C2CCCCCC2)c2cc(Cl)ccc21.
What is the InChIKey of propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate?
The InChIKey is IXAUULRYBGPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-16(2)34-26(33)29-24(32)21-12-14-35-25(21)28-23(31)20-11-13-30(18-7-5-3-4-6-8-18)22-15-17(27)9-10-19(20)22/h9-10,15-16,18,20-21,25H,3-8,11-14H2,1-2H3,(H,28,31)(H,29,32,33).
What are the key properties of propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate?
propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate has a molecular weight of 522.11 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[(7-chloro-1-cycloheptyl-3,4-dihydro-2H-quinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123315517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).