7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine

C51H56N2O5S2 — CID 137465601

IUPAC7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine
SMILESCCc1ccc(C2CC3C(=C(OCC45C6C7CC8CCC9C(C7)C(C94)C5C86)CC(c4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C51H56N2O5S2/c1-4-32-14-16-34(17-15-32)42-26-44-41(28-52(42)59(54,55)37-19-10-30(2)11-20-37)45(27-43(33-8-6-5-7-9-33)53(44)60(56,57)38-21-12-31(3)13-22-38)58-29-51-48-36-24-35-18-23-39-40(25-36)47(49(39)51)50(51)46(35)48/h5-17,19-22,35-36,39-40,42-44,46-50H,4,18,23-29H2,1-3H3
InChIKeyGKCWXAAQFZMKSY-UHFFFAOYSA-N
MW841.15 g/mol
LogP9.65
Rot. Bonds10

About 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine

7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine (PubChem CID 137465601) has the molecular formula C51H56N2O5S2 and a molecular weight of 841.15 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine.

Molecular Properties

Compound Name7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine
PubChem CID137465601
Molecular FormulaC51H56N2O5S2
Molecular Weight841.15 g/mol
Exact Mass840.36
IUPAC Name7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine
SMILESCCc1ccc(C2CC3C(=C(OCC45C6C7CC8CCC9C(C7)C(C94)C5C86)CC(c4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C51H56N2O5S2/c1-4-32-14-16-34(17-15-32)42-26-44-41(28-52(42)59(54,55)37-19-10-30(2)11-20-37)45(27-43(33-8-6-5-7-9-33)53(44)60(56,57)38-21-12-31(3)13-22-38)58-29-51-48-36-24-35-18-23-39-40(25-36)47(49(39)51)50(51)46(35)48/h5-17,19-22,35-36,39-40,42-44,46-50H,4,18,23-29H2,1-3H3
InChIKeyGKCWXAAQFZMKSY-UHFFFAOYSA-N
XLogP9.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine with MolForge

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Related Compounds

CID 88948929
CID 88948929
(2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol
CID 53384242
[(2S,7S,8aS)-1-(4-chlorophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridin-6-yl] thiohypoiodite
CID 137465568
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
(9S,10aR)-9-(3-chlorophenyl)-6-ethoxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione;1-(4-bromophenyl)sulfonyl-4-ethoxy-2,7-diphenyl-3,5,6,7,8,8a-hexahydro-2H-quinoline;2-(4-chlorophenyl)-4-ethoxy-1-(4-methylphenyl)sulfonyl-7-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinoline;4-ethoxy-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-7-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinoline;4-ethoxy-7-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinoline;4-ethoxy-1-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,5,6,7,8,8a-hexahydro-2H-quinoline;4-ethoxy-1-(4-methylphenyl)sulfonyl-7-phenyl-2-thiophen-2-yl-3,5,6,7,8,8a-hexahydro-2H-quinoline
CID 161094104
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 137465584
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 159274386
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine?
The IUPAC name of 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine (CID 137465601) is 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine.
What is the SMILES notation for 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine?
The canonical SMILES for 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine is CCc1ccc(C2CC3C(=C(OCC45C6C7CC8CCC9C(C7)C(C94)C5C86)CC(c4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine?
The InChIKey is GKCWXAAQFZMKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N2O5S2/c1-4-32-14-16-34(17-15-32)42-26-44-41(28-52(42)59(54,55)37-19-10-30(2)11-20-37)45(27-43(33-8-6-5-7-9-33)53(44)60(56,57)38-21-12-31(3)13-22-38)58-29-51-48-36-24-35-18-23-39-40(25-36)47(49(39)51)50(51)46(35)48/h5-17,19-22,35-36,39-40,42-44,46-50H,4,18,23-29H2,1-3H3.
What are the key properties of 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine?
7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine has a molecular weight of 841.15 g/mol, XLogP of 9.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-4-(3-hexacyclo[6.6.0.02,7.03,6.04,10.05,12]tetradecanylmethoxy)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine is sourced from PubChem (CID 137465601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).