dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate

C49H46N4O9S2 — CID 174005217

About dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate

dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate (PubChem CID 174005217) has the molecular formula C49H46N4O9S2 and a molecular weight of 899.06 g/mol. Its IUPAC name is dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate
• PubChem CID: 174005217
• Molecular Formula: C49H46N4O9S2
• Molecular Weight: 899.06 g/mol
• Exact Mass: 898.27
• IUPAC Name: dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate
• SMILES: O=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)C(=O)C2CC3CCCCC3CC12
• InChI: InChI=1S/C49H46N4O9S2/c54-37-31-19-27-15-7-8-16-28(27)20-32(31)38(55)35(37)50-47-52-43-41(63-47)42-44(53-48(64-42)51-36-39(56)33-21-29-17-9-10-18-30(29)22-34(33)40(36)57)62-49(43,45(58)60-23-25-11-3-1-4-12-25)46(59)61-24-26-13-5-2-6-14-26/h1-6,11-14,27-34H,7-10,15-24H2
• InChIKey: HHGSJDAIDDJSKR-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 180.61 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.06
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate?

The IUPAC name of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate (CID 174005217) is dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate.

What is the SMILES notation for dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate?

The canonical SMILES for dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate is O=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)C(=O)C2CC3CCCCC3CC12.

What is the InChIKey of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate?

The InChIKey is HHGSJDAIDDJSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N4O9S2/c54-37-31-19-27-15-7-8-16-28(27)20-32(31)38(55)35(37)50-47-52-43-41(63-47)42-44(53-48(64-42)51-36-39(56)33-21-29-17-9-10-18-30(29)22-34(33)40(36)57)62-49(43,45(58)60-23-25-11-3-1-4-12-25)46(59)61-24-26-13-5-2-6-14-26/h1-6,11-14,27-34H,7-10,15-24H2.

What are the key properties of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate?

dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate has a molecular weight of 899.06 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate is sourced from PubChem (CID 174005217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).