tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate

C30H42N6O4S — CID 59279665

IUPACtert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate
SMILESCC1=NC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C)ccc45)CC3)C2)C(=O)N1C(C)C
InChIInChI=1S/C30H42N6O4S/c1-18(2)36-20(4)33-30(27(36)38)13-8-14-35(17-30)21-11-15-34(16-12-21)26(37)23-22-10-9-19(3)31-24(22)41-25(23)32-28(39)40-29(5,6)7/h9-10,18,21H,8,11-17H2,1-7H3,(H,32,39)
InChIKeyJERVPIORXUJNDO-UHFFFAOYSA-N
MW582.77 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate

tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate (PubChem CID 59279665) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate
PubChem CID59279665
Molecular FormulaC30H42N6O4S
Molecular Weight582.77 g/mol
Exact Mass582.30
IUPAC Nametert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate
SMILESCC1=NC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C)ccc45)CC3)C2)C(=O)N1C(C)C
InChIInChI=1S/C30H42N6O4S/c1-18(2)36-20(4)33-30(27(36)38)13-8-14-35(17-30)21-11-15-34(16-12-21)26(37)23-22-10-9-19(3)31-24(22)41-25(23)32-28(39)40-29(5,6)7/h9-10,18,21H,8,11-17H2,1-7H3,(H,32,39)
InChIKeyJERVPIORXUJNDO-UHFFFAOYSA-N
XLogP5.06
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate (CID 59279665) is tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate is CC1=NC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C)ccc45)CC3)C2)C(=O)N1C(C)C.
What is the InChIKey of tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate?
The InChIKey is JERVPIORXUJNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-18(2)36-20(4)33-30(27(36)38)13-8-14-35(17-30)21-11-15-34(16-12-21)26(37)23-22-10-9-19(3)31-24(22)41-25(23)32-28(39)40-29(5,6)7/h9-10,18,21H,8,11-17H2,1-7H3,(H,32,39).
What are the key properties of tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate?
tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 582.77 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59279665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).