methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate

C30H43N5O6S — CID 25176564

IUPACmethyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate
SMILESCOC(=O)N(CCN1CCS(=O)(=O)CC1)CCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C30H43N5O6S/c1-21(2)35-27-7-5-4-6-22(27)18-26(29(35)37)28(36)31-23-19-24-8-9-25(20-23)34(24)13-12-33(30(38)41-3)11-10-32-14-16-42(39,40)17-15-32/h4-7,18,21,23-25H,8-17,19-20H2,1-3H3,(H,31,36)
InChIKeyFGSBILNGIFISSR-UHFFFAOYSA-N
MW601.77 g/mol
LogP2.11
Rot. Bonds9

About methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate

methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate (PubChem CID 25176564) has the molecular formula C30H43N5O6S and a molecular weight of 601.77 g/mol. Its IUPAC name is methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate
PubChem CID25176564
Molecular FormulaC30H43N5O6S
Molecular Weight601.77 g/mol
Exact Mass601.29
IUPAC Namemethyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate
SMILESCOC(=O)N(CCN1CCS(=O)(=O)CC1)CCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C30H43N5O6S/c1-21(2)35-27-7-5-4-6-22(27)18-26(29(35)37)28(36)31-23-19-24-8-9-25(20-23)34(24)13-12-33(30(38)41-3)11-10-32-14-16-42(39,40)17-15-32/h4-7,18,21,23-25H,8-17,19-20H2,1-3H3,(H,31,36)
InChIKeyFGSBILNGIFISSR-UHFFFAOYSA-N
XLogP2.11
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate (CID 25176564) is methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate is COC(=O)N(CCN1CCS(=O)(=O)CC1)CCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.
What is the InChIKey of methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate?
The InChIKey is FGSBILNGIFISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O6S/c1-21(2)35-27-7-5-4-6-22(27)18-26(29(35)37)28(36)31-23-19-24-8-9-25(20-23)34(24)13-12-33(30(38)41-3)11-10-32-14-16-42(39,40)17-15-32/h4-7,18,21,23-25H,8-17,19-20H2,1-3H3,(H,31,36).
What are the key properties of methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate?
methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate has a molecular weight of 601.77 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-[2-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate is sourced from PubChem (CID 25176564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).