1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea

C36H44ClN9O4 — CID 177216407

About 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea

1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea (PubChem CID 177216407) has the molecular formula C36H44ClN9O4 and a molecular weight of 702.26 g/mol. Its IUPAC name is 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea
• PubChem CID: 177216407
• Molecular Formula: C36H44ClN9O4
• Molecular Weight: 702.26 g/mol
• Exact Mass: 701.32
• IUPAC Name: 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea
• SMILES: CNC(=O)NCCCN(C)C1CCc2cc(-c3cccc(-c4cccc(N/C(N)=c5\c(=O)n(C)c(=O)n(C)\c5=C\N)c4C)c3Cl)nc(OC)c21
• InChI: InChI=1S/C36H44ClN9O4/c1-20-22(10-8-13-25(20)42-32(39)30-28(19-38)45(4)36(49)46(5)34(30)47)23-11-7-12-24(31(23)37)26-18-21-14-15-27(29(21)33(43-26)50-6)44(3)17-9-16-41-35(48)40-2/h7-8,10-13,18-19,27,42H,9,14-17,38-39H2,1-6H3,(H2,40,41,48)/b28-19+,32-30-
• InChIKey: DZPZQXDNUPSPAK-URVOCPGOSA-N
• XLogP: 1.85
• TPSA: 174.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.26
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea?

The IUPAC name of 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea (CID 177216407) is 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea.

What is the SMILES notation for 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea?

The canonical SMILES for 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea is CNC(=O)NCCCN(C)C1CCc2cc(-c3cccc(-c4cccc(N/C(N)=c5\c(=O)n(C)c(=O)n(C)\c5=C\N)c4C)c3Cl)nc(OC)c21.

What is the InChIKey of 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea?

The InChIKey is DZPZQXDNUPSPAK-URVOCPGOSA-N. The full InChI is InChI=1S/C36H44ClN9O4/c1-20-22(10-8-13-25(20)42-32(39)30-28(19-38)45(4)36(49)46(5)34(30)47)23-11-7-12-24(31(23)37)26-18-21-14-15-27(29(21)33(43-26)50-6)44(3)17-9-16-41-35(48)40-2/h7-8,10-13,18-19,27,42H,9,14-17,38-39H2,1-6H3,(H2,40,41,48)/b28-19+,32-30-.

What are the key properties of 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea?

1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea has a molecular weight of 702.26 g/mol, XLogP of 1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[3-[3-[[(Z)-amino-[(4E)-4-(aminomethylidene)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene]methyl]amino]-2-methylphenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-methylamino]propyl]-3-methylurea is sourced from PubChem (CID 177216407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).