methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

C34H42ClN7O5S — CID 166915371

IUPACmethyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccnc(N3CC(C(C)(C)O)C3)c2Cl)cnc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C34H42ClN7O5S/c1-32(2,3)47-31(44)40-27-21-8-7-12-36-22(21)16-34(27)10-14-41(15-11-34)29-26(30(43)46-6)39-24(17-38-29)48-23-9-13-37-28(25(23)35)42-18-20(19-42)33(4,5)45/h7-9,12-13,17,20,27,45H,10-11,14-16,18-19H2,1-6H3,(H,40,44)/t27-/m1/s1
InChIKeyGNMTYKAJLAKBIQ-HHHXNRCGSA-N
MW696.27 g/mol
LogP5.47
Rot. Bonds7

About methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (PubChem CID 166915371) has the molecular formula C34H42ClN7O5S and a molecular weight of 696.27 g/mol. Its IUPAC name is methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
PubChem CID166915371
Molecular FormulaC34H42ClN7O5S
Molecular Weight696.27 g/mol
Exact Mass695.27
IUPAC Namemethyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccnc(N3CC(C(C)(C)O)C3)c2Cl)cnc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C34H42ClN7O5S/c1-32(2,3)47-31(44)40-27-21-8-7-12-36-22(21)16-34(27)10-14-41(15-11-34)29-26(30(43)46-6)39-24(17-38-29)48-23-9-13-37-28(25(23)35)42-18-20(19-42)33(4,5)45/h7-9,12-13,17,20,27,45H,10-11,14-16,18-19H2,1-6H3,(H,40,44)/t27-/m1/s1
InChIKeyGNMTYKAJLAKBIQ-HHHXNRCGSA-N
XLogP5.47
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.27
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (CID 166915371) is methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Sc2ccnc(N3CC(C(C)(C)O)C3)c2Cl)cnc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The InChIKey is GNMTYKAJLAKBIQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H42ClN7O5S/c1-32(2,3)47-31(44)40-27-21-8-7-12-36-22(21)16-34(27)10-14-41(15-11-34)29-26(30(43)46-6)39-24(17-38-29)48-23-9-13-37-28(25(23)35)42-18-20(19-42)33(4,5)45/h7-9,12-13,17,20,27,45H,10-11,14-16,18-19H2,1-6H3,(H,40,44)/t27-/m1/s1.
What are the key properties of methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate has a molecular weight of 696.27 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 166915371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).