tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane

C38H53N3O3S — CID 145222653

IUPACtert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane
SMILESC=C1c2c(sc([C@H](C)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)CCN1Cc1c(C)cc(C)nc1OCc1ccccc1.CC
InChIInChI=1S/C36H47N3O3S.C2H6/c1-23-20-24(2)37-34(41-22-28-12-10-9-11-13-28)30(23)21-39-19-16-31-32(27(39)5)26(4)33(43-31)25(3)29-14-17-38(18-15-29)35(40)42-36(6,7)8;1-2/h9-13,20,25,29H,5,14-19,21-22H2,1-4,6-8H3;1-2H3/t25-;/m1./s1
InChIKeyWGGWCPUKENNQCW-VQIWEWKSSA-N
MW631.93 g/mol
LogP9.45
Rot. Bonds7

About tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane (PubChem CID 145222653) has the molecular formula C38H53N3O3S and a molecular weight of 631.93 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane
PubChem CID145222653
Molecular FormulaC38H53N3O3S
Molecular Weight631.93 g/mol
Exact Mass631.38
IUPAC Nametert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane
SMILESC=C1c2c(sc([C@H](C)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)CCN1Cc1c(C)cc(C)nc1OCc1ccccc1.CC
InChIInChI=1S/C36H47N3O3S.C2H6/c1-23-20-24(2)37-34(41-22-28-12-10-9-11-13-28)30(23)21-39-19-16-31-32(27(39)5)26(4)33(43-31)25(3)29-14-17-38(18-15-29)35(40)42-36(6,7)8;1-2/h9-13,20,25,29H,5,14-19,21-22H2,1-4,6-8H3;1-2H3/t25-;/m1./s1
InChIKeyWGGWCPUKENNQCW-VQIWEWKSSA-N
XLogP9.45
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.93
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 159651493
tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 157345233
5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 139556710
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate
CID 166907170
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid
CID 118607612
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 170616756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane (CID 145222653) is tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane is C=C1c2c(sc([C@H](C)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)CCN1Cc1c(C)cc(C)nc1OCc1ccccc1.CC.
What is the InChIKey of tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane?
The InChIKey is WGGWCPUKENNQCW-VQIWEWKSSA-N. The full InChI is InChI=1S/C36H47N3O3S.C2H6/c1-23-20-24(2)37-34(41-22-28-12-10-9-11-13-28)30(23)21-39-19-16-31-32(27(39)5)26(4)33(43-31)25(3)29-14-17-38(18-15-29)35(40)42-36(6,7)8;1-2/h9-13,20,25,29H,5,14-19,21-22H2,1-4,6-8H3;1-2H3/t25-;/m1./s1.
What are the key properties of tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane has a molecular weight of 631.93 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 145222653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).