(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate

C18H19NO4S — CID 135328659

IUPAC(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
SMILESCc1nc(OCc2ccccc2)c(COS(C)(=O)=O)c2c1CC=C2
InChIInChI=1S/C18H19NO4S/c1-13-15-9-6-10-16(15)17(12-23-24(2,20)21)18(19-13)22-11-14-7-4-3-5-8-14/h3-8,10H,9,11-12H2,1-2H3
InChIKeyYNOUMKQGKRKRBI-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.01
Rot. Bonds6

About (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate

(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate (PubChem CID 135328659) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
PubChem CID135328659
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
SMILESCc1nc(OCc2ccccc2)c(COS(C)(=O)=O)c2c1CC=C2
InChIInChI=1S/C18H19NO4S/c1-13-15-9-6-10-16(15)17(12-23-24(2,20)21)18(19-13)22-11-14-7-4-3-5-8-14/h3-8,10H,9,11-12H2,1-2H3
InChIKeyYNOUMKQGKRKRBI-UHFFFAOYSA-N
XLogP3.01
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
CID 121440121
(4-methyl-6-phenylmethoxy-[1,3]oxazolo[5,4-c]pyridin-7-yl)methyl benzenesulfonate
CID 135328874
(4-methyl-6-phenylmethoxy-[1,3]oxazolo[4,5-c]pyridin-7-yl)methyl benzenesulfonate
CID 135328825
benzyl methanesulfonate;formaldehyde
CID 175233269
[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57235929
[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57296367
(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate
CID 90163845
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
(2-benzylphenyl)methyl methanesulfonate
CID 10446159
4-phenylmethoxy-1H-indene
CID 118181545
(2-chloro-4-methyl-3-pyridinyl)methyl methanesulfonate
CID 130153565

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate?
The IUPAC name of (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate (CID 135328659) is (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate is Cc1nc(OCc2ccccc2)c(COS(C)(=O)=O)c2c1CC=C2.
What is the InChIKey of (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate?
The InChIKey is YNOUMKQGKRKRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-15-9-6-10-16(15)17(12-23-24(2,20)21)18(19-13)22-11-14-7-4-3-5-8-14/h3-8,10H,9,11-12H2,1-2H3.
What are the key properties of (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate?
(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate has a molecular weight of 345.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 135328659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).