N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide

C37H41N5O4S — CID 102206373

IUPACN'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide
SMILESCOc1ccc(CSCc2cnc(/N=C/N(C)C)c3ncn([C@H]4C[C@H](Oc5ccc(C)cc5)[C@@H](COc5ccc(C)cc5)O4)c23)cc1
InChIInChI=1S/C37H41N5O4S/c1-25-6-12-30(13-7-25)44-20-33-32(45-31-14-8-26(2)9-15-31)18-34(46-33)42-24-39-35-36(42)28(19-38-37(35)40-23-41(3)4)22-47-21-27-10-16-29(43-5)17-11-27/h6-17,19,23-24,32-34H,18,20-22H2,1-5H3/b40-23+/t32-,33+,34+/m0/s1
InChIKeyYPXJTQULFCZAIA-YRZSTDGESA-N
MW651.83 g/mol
LogP7.53
Rot. Bonds13

About N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide

N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 102206373) has the molecular formula C37H41N5O4S and a molecular weight of 651.83 g/mol. Its IUPAC name is N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID102206373
Molecular FormulaC37H41N5O4S
Molecular Weight651.83 g/mol
Exact Mass651.29
IUPAC NameN'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide
SMILESCOc1ccc(CSCc2cnc(/N=C/N(C)C)c3ncn([C@H]4C[C@H](Oc5ccc(C)cc5)[C@@H](COc5ccc(C)cc5)O4)c23)cc1
InChIInChI=1S/C37H41N5O4S/c1-25-6-12-30(13-7-25)44-20-33-32(45-31-14-8-26(2)9-15-31)18-34(46-33)42-24-39-35-36(42)28(19-38-37(35)40-23-41(3)4)22-47-21-27-10-16-29(43-5)17-11-27/h6-17,19,23-24,32-34H,18,20-22H2,1-5H3/b40-23+/t32-,33+,34+/m0/s1
InChIKeyYPXJTQULFCZAIA-YRZSTDGESA-N
XLogP7.53
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide (CID 102206373) is N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide is COc1ccc(CSCc2cnc(/N=C/N(C)C)c3ncn([C@H]4C[C@H](Oc5ccc(C)cc5)[C@@H](COc5ccc(C)cc5)O4)c23)cc1.
What is the InChIKey of N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is YPXJTQULFCZAIA-YRZSTDGESA-N. The full InChI is InChI=1S/C37H41N5O4S/c1-25-6-12-30(13-7-25)44-20-33-32(45-31-14-8-26(2)9-15-31)18-34(46-33)42-24-39-35-36(42)28(19-38-37(35)40-23-41(3)4)22-47-21-27-10-16-29(43-5)17-11-27/h6-17,19,23-24,32-34H,18,20-22H2,1-5H3/b40-23+/t32-,33+,34+/m0/s1.
What are the key properties of N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide?
N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 651.83 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(4-methoxyphenyl)methylsulfanylmethyl]-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 102206373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).