(1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H33N3O3S — CID 177410641

IUPAC(1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2CCCCS/C2=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C(C)=C(C)[C@]3(C)C2C)cc1
InChIInChI=1S/C26H33N3O3S/c1-15-16(2)26(5)17(3)25(15,4)20-21(26)23(31)29(22(20)30)27-24-28(13-7-8-14-33-24)18-9-11-19(32-6)12-10-18/h9-12,17,20-21H,7-8,13-14H2,1-6H3/b27-24-/t17?,20-,21+,25+,26-
InChIKeyVLKNJZQXIMMWNK-PNXNLPBDSA-N
MW467.64 g/mol
LogP4.91
Rot. Bonds3

About (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 177410641) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID177410641
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name(1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2CCCCS/C2=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C(C)=C(C)[C@]3(C)C2C)cc1
InChIInChI=1S/C26H33N3O3S/c1-15-16(2)26(5)17(3)25(15,4)20-21(26)23(31)29(22(20)30)27-24-28(13-7-8-14-33-24)18-9-11-19(32-6)12-10-18/h9-12,17,20-21H,7-8,13-14H2,1-6H3/b27-24-/t17?,20-,21+,25+,26-
InChIKeyVLKNJZQXIMMWNK-PNXNLPBDSA-N
XLogP4.91
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 177410641) is (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(N2CCCCS/C2=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C(C)=C(C)[C@]3(C)C2C)cc1.
What is the InChIKey of (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VLKNJZQXIMMWNK-PNXNLPBDSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-15-16(2)26(5)17(3)25(15,4)20-21(26)23(31)29(22(20)30)27-24-28(13-7-8-14-33-24)18-9-11-19(32-6)12-10-18/h9-12,17,20-21H,7-8,13-14H2,1-6H3/b27-24-/t17?,20-,21+,25+,26-.
What are the key properties of (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 467.64 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 177410641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).