N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

C33H50N6O6S — CID 11534780

IUPACN-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCC(=O)N(CCN(C)CCN1CCCS1(=O)=O)CC(O)CN1[C@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C33H50N6O6S/c1-23(2)39-31-9-6-5-8-25(31)18-30(33(39)43)32(42)34-26-19-27-10-11-28(20-26)38(27)22-29(41)21-36(24(3)40)15-13-35(4)14-16-37-12-7-17-46(37,44)45/h5-6,8-9,18,23,26-29,41H,7,10-17,19-22H2,1-4H3,(H,34,42)/t27-,28-,29?/m0/s1
InChIKeyOTIVBOHHYCMJAQ-ASYYUYISSA-N
MW658.87 g/mol
LogP1.48
Rot. Bonds13

About N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (PubChem CID 11534780) has the molecular formula C33H50N6O6S and a molecular weight of 658.87 g/mol. Its IUPAC name is N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
PubChem CID11534780
Molecular FormulaC33H50N6O6S
Molecular Weight658.87 g/mol
Exact Mass658.35
IUPAC NameN-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
SMILESCC(=O)N(CCN(C)CCN1CCCS1(=O)=O)CC(O)CN1[C@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C33H50N6O6S/c1-23(2)39-31-9-6-5-8-25(31)18-30(33(39)43)32(42)34-26-19-27-10-11-28(20-26)38(27)22-29(41)21-36(24(3)40)15-13-35(4)14-16-37-12-7-17-46(37,44)45/h5-6,8-9,18,23,26-29,41H,7,10-17,19-22H2,1-4H3,(H,34,42)/t27-,28-,29?/m0/s1
InChIKeyOTIVBOHHYCMJAQ-ASYYUYISSA-N
XLogP1.48
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (CID 11534780) is N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is CC(=O)N(CCN(C)CCN1CCCS1(=O)=O)CC(O)CN1[C@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.
What is the InChIKey of N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
The InChIKey is OTIVBOHHYCMJAQ-ASYYUYISSA-N. The full InChI is InChI=1S/C33H50N6O6S/c1-23(2)39-31-9-6-5-8-25(31)18-30(33(39)43)32(42)34-26-19-27-10-11-28(20-26)38(27)22-29(41)21-36(24(3)40)15-13-35(4)14-16-37-12-7-17-46(37,44)45/h5-6,8-9,18,23,26-29,41H,7,10-17,19-22H2,1-4H3,(H,34,42)/t27-,28-,29?/m0/s1.
What are the key properties of N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?
N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide has a molecular weight of 658.87 g/mol, XLogP of 1.48, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-8-[3-[acetyl-[2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl-methylamino]ethyl]amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 11534780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).