(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

C28H35N3O6S — CID 154567861

IUPAC(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCOc1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(=O)NCCOc2cc(ccc2C)C(=O)NC3)c2c1CCCC2
InChIInChI=1S/C28H35N3O6S/c1-18-7-8-19-15-25(18)37-14-13-29-27(32)16-20-9-10-21(17-30-28(19)33)31(20)38(34,35)26-12-11-24(36-2)22-5-3-4-6-23(22)26/h7-8,11-12,15,20-21H,3-6,9-10,13-14,16-17H2,1-2H3,(H,29,32)(H,30,33)/t20-,21+/m0/s1
InChIKeyHUMBTUNDLZEMPH-LEWJYISDSA-N
MW541.67 g/mol
LogP2.73
Rot. Bonds3

About (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (PubChem CID 154567861) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.

Molecular Properties

Compound Name(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
PubChem CID154567861
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Name(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCOc1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(=O)NCCOc2cc(ccc2C)C(=O)NC3)c2c1CCCC2
InChIInChI=1S/C28H35N3O6S/c1-18-7-8-19-15-25(18)37-14-13-29-27(32)16-20-9-10-21(17-30-28(19)33)31(20)38(34,35)26-12-11-24(36-2)22-5-3-4-6-23(22)26/h7-8,11-12,15,20-21H,3-6,9-10,13-14,16-17H2,1-2H3,(H,29,32)(H,30,33)/t20-,21+/m0/s1
InChIKeyHUMBTUNDLZEMPH-LEWJYISDSA-N
XLogP2.73
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione with MolForge

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Related Compounds

(5R,8S)-16-methyl-20-(pyridin-4-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563331
(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566121
(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154564997
(5R,8S)-16-methyl-20-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563887
(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154570677
(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566040
(3aS,6aR)-5-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163306745
(1R,17S)-7-fluoro-20-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-4,15-dione
CID 154566120
25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
CID 135117126
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154567839
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818392
9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719113

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The IUPAC name of (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (CID 154567861) is (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.
What is the SMILES notation for (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The canonical SMILES for (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is COc1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(=O)NCCOc2cc(ccc2C)C(=O)NC3)c2c1CCCC2.
What is the InChIKey of (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The InChIKey is HUMBTUNDLZEMPH-LEWJYISDSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-18-7-8-19-15-25(18)37-14-13-29-27(32)16-20-9-10-21(17-30-28(19)33)31(20)38(34,35)26-12-11-24(36-2)22-5-3-4-6-23(22)26/h7-8,11-12,15,20-21H,3-6,9-10,13-14,16-17H2,1-2H3,(H,29,32)(H,30,33)/t20-,21+/m0/s1.
What are the key properties of (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione has a molecular weight of 541.67 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is sourced from PubChem (CID 154567861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).