tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate

C30H41N7O5S — CID 123137149

IUPACtert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cn3nc(N4CCC(NC(=O)OC(C)(C)C)C4)c(C)cc3n2)c1
InChIInChI=1S/C30H41N7O5S/c1-19-10-11-23(34-43(6,40)41)22(15-19)28(38)36-13-8-7-9-25(36)24-18-37-26(32-24)16-20(2)27(33-37)35-14-12-21(17-35)31-29(39)42-30(3,4)5/h10-11,15-16,18,21,25,34H,7-9,12-14,17H2,1-6H3,(H,31,39)
InChIKeyYATCVMFRILNELP-UHFFFAOYSA-N
MW611.77 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate (PubChem CID 123137149) has the molecular formula C30H41N7O5S and a molecular weight of 611.77 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
PubChem CID123137149
Molecular FormulaC30H41N7O5S
Molecular Weight611.77 g/mol
Exact Mass611.29
IUPAC Nametert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cn3nc(N4CCC(NC(=O)OC(C)(C)C)C4)c(C)cc3n2)c1
InChIInChI=1S/C30H41N7O5S/c1-19-10-11-23(34-43(6,40)41)22(15-19)28(38)36-13-8-7-9-25(36)24-18-37-26(32-24)16-20(2)27(33-37)35-14-12-21(17-35)31-29(39)42-30(3,4)5/h10-11,15-16,18,21,25,34H,7-9,12-14,17H2,1-6H3,(H,31,39)
InChIKeyYATCVMFRILNELP-UHFFFAOYSA-N
XLogP4.19
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate (CID 123137149) is tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cn3nc(N4CCC(NC(=O)OC(C)(C)C)C4)c(C)cc3n2)c1.
What is the InChIKey of tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is YATCVMFRILNELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O5S/c1-19-10-11-23(34-43(6,40)41)22(15-19)28(38)36-13-8-7-9-25(36)24-18-37-26(32-24)16-20(2)27(33-37)35-14-12-21(17-35)31-29(39)42-30(3,4)5/h10-11,15-16,18,21,25,34H,7-9,12-14,17H2,1-6H3,(H,31,39).
What are the key properties of tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 611.77 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123137149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).