benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate

C28H37N3O6S — CID 170731393

IUPACbenzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCOc1ncc(C)cc1S(=O)(=O)N1CC2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C28H37N3O6S/c1-20-12-26(27(35-2)29-15-20)38(33,34)30-17-23-13-25(14-24(23)18-30)31(16-21-8-10-36-11-9-21)28(32)37-19-22-6-4-3-5-7-22/h3-7,12,15,21,23-25H,8-11,13-14,16-19H2,1-2H3
InChIKeyGWPZGQLZTWKYDQ-UHFFFAOYSA-N
MW543.69 g/mol
LogP3.86
Rot. Bonds8

About benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate

benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 170731393) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID170731393
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Namebenzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCOc1ncc(C)cc1S(=O)(=O)N1CC2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C28H37N3O6S/c1-20-12-26(27(35-2)29-15-20)38(33,34)30-17-23-13-25(14-24(23)18-30)31(16-21-8-10-36-11-9-21)28(32)37-19-22-6-4-3-5-7-22/h3-7,12,15,21,23-25H,8-11,13-14,16-19H2,1-2H3
InChIKeyGWPZGQLZTWKYDQ-UHFFFAOYSA-N
XLogP3.86
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175980947
benzyl N-[(3S,3aS,5S,6aS)-3-[(4,6-dimethyl-3-pyridinyl)sulfonyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate
CID 176896793
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-[[(3R)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553991
benzyl N-(6-chloro-5-methylpyridazin-3-yl)-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]carbamate
CID 171586088
benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
CID 155355986
benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 167711510
benzyl N-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamate
CID 110710538
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 57153781
[(3aR,6aS)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 110126494
benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate
CID 100627107

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate (CID 170731393) is benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate is COc1ncc(C)cc1S(=O)(=O)N1CC2CC(N(CC3CCOCC3)C(=O)OCc3ccccc3)CC2C1.
What is the InChIKey of benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is GWPZGQLZTWKYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-20-12-26(27(35-2)29-15-20)38(33,34)30-17-23-13-25(14-24(23)18-30)31(16-21-8-10-36-11-9-21)28(32)37-19-22-6-4-3-5-7-22/h3-7,12,15,21,23-25H,8-11,13-14,16-19H2,1-2H3.
What are the key properties of benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate?
benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 543.69 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2-methoxy-5-methyl-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 170731393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).