tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C33H45N5O4S — CID 177173050

IUPACtert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c2s1
InChIInChI=1S/C33H45N5O4S/c1-22-19-27-29(43-22)28(38-14-13-25(21-38)35(8)30(39)41-32(2,3)4)20-26(34-27)23-9-11-24(12-10-23)36-15-17-37(18-16-36)31(40)42-33(5,6)7/h9-12,19-20,25H,13-18,21H2,1-8H3
InChIKeyFBHNYNTWFQWTNE-UHFFFAOYSA-N
MW607.82 g/mol
LogP6.77
Rot. Bonds4

About tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 177173050) has the molecular formula C33H45N5O4S and a molecular weight of 607.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
PubChem CID177173050
Molecular FormulaC33H45N5O4S
Molecular Weight607.82 g/mol
Exact Mass607.32
IUPAC Nametert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c2s1
InChIInChI=1S/C33H45N5O4S/c1-22-19-27-29(43-22)28(38-14-13-25(21-38)35(8)30(39)41-32(2,3)4)20-26(34-27)23-9-11-24(12-10-23)36-15-17-37(18-16-36)31(40)42-33(5,6)7/h9-12,19-20,25H,13-18,21H2,1-8H3
InChIKeyFBHNYNTWFQWTNE-UHFFFAOYSA-N
XLogP6.77
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177172832
tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177172753
tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 177172835
tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate
CID 177172770
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173094586
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68976816
tert-butyl N-[1-[2-fluoro-4-[[5-(4-methoxyphenyl)thiophene-2-carbonyl]-methylamino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866448
tert-butyl N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 71647039
tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
CID 58866886
tert-butyl 4-[4-(5-cyano-4-methyl-1,3-thiazol-2-yl)phenyl]piperazine-1-carboxylate
CID 141399453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 177173050) is tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1cc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)c2s1.
What is the InChIKey of tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is FBHNYNTWFQWTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4S/c1-22-19-27-29(43-22)28(38-14-13-25(21-38)35(8)30(39)41-32(2,3)4)20-26(34-27)23-9-11-24(12-10-23)36-15-17-37(18-16-36)31(40)42-33(5,6)7/h9-12,19-20,25H,13-18,21H2,1-8H3.
What are the key properties of tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 607.82 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 177173050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).