(5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione

C35H40ClN7O5 — CID 177214918

About (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione

(5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione (PubChem CID 177214918) has the molecular formula C35H40ClN7O5 and a molecular weight of 674.20 g/mol. Its IUPAC name is (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
• PubChem CID: 177214918
• Molecular Formula: C35H40ClN7O5
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.28
• IUPAC Name: (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(N/C(N)=c4\c(=O)n(C)c(=O)n(C)\c4=C\N)c3C)c2Cl)cc2c1C(NC1CCOCC1O)CC2
• InChI: InChI=1S/C35H40ClN7O5/c1-18-20(7-6-10-23(18)40-32(38)30-27(16-37)42(2)35(46)43(3)34(30)45)21-8-5-9-22(31(21)36)26-15-19-11-12-25(29(19)33(41-26)47-4)39-24-13-14-48-17-28(24)44/h5-10,15-16,24-25,28,39-40,44H,11-14,17,37-38H2,1-4H3/b27-16+,32-30-
• InChIKey: WPXQNVABWCWFRO-PEJTXYKLSA-N
• XLogP: 1.34
• TPSA: 171.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

The IUPAC name of (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione (CID 177214918) is (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

The canonical SMILES for (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione is COc1nc(-c2cccc(-c3cccc(N/C(N)=c4\c(=O)n(C)c(=O)n(C)\c4=C\N)c3C)c2Cl)cc2c1C(NC1CCOCC1O)CC2.

What is the InChIKey of (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

The InChIKey is WPXQNVABWCWFRO-PEJTXYKLSA-N. The full InChI is InChI=1S/C35H40ClN7O5/c1-18-20(7-6-10-23(18)40-32(38)30-27(16-37)42(2)35(46)43(3)34(30)45)21-8-5-9-22(31(21)36)26-15-19-11-12-25(29(19)33(41-26)47-4)39-24-13-14-48-17-28(24)44/h5-10,15-16,24-25,28,39-40,44H,11-14,17,37-38H2,1-4H3/b27-16+,32-30-.

What are the key properties of (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione?

(5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione has a molecular weight of 674.20 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,6E)-5-[amino-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177214918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).