[[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate

C29H29ClN6O4 — CID 169270054

About [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate

[[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate (PubChem CID 169270054) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate.

Molecular Properties

• Compound Name: [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate
• PubChem CID: 169270054
• Molecular Formula: C29H29ClN6O4
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.19
• IUPAC Name: [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate
• SMILES: [H]/N=C/c1cc(-c2oc3c(C(C)Nc4ccc(Cl)nc4/C(=N/C)NOC=O)cc(C)cc3c(=O)c2C)ccc1NC
• InChI: InChI=1S/C29H29ClN6O4/c1-15-10-20(17(3)34-23-8-9-24(30)35-25(23)29(33-5)36-39-14-37)28-21(11-15)26(38)16(2)27(40-28)18-6-7-22(32-4)19(12-18)13-31/h6-14,17,31-32,34H,1-5H3,(H,33,36)/b31-13+
• InChIKey: LSYLKWZOQANJPA-IURWMYGYSA-N
• XLogP: 5.39
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

The IUPAC name of [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate (CID 169270054) is [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate.

What is the SMILES notation for [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

The canonical SMILES for [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate is [H]/N=C/c1cc(-c2oc3c(C(C)Nc4ccc(Cl)nc4/C(=N/C)NOC=O)cc(C)cc3c(=O)c2C)ccc1NC.

What is the InChIKey of [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

The InChIKey is LSYLKWZOQANJPA-IURWMYGYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c1-15-10-20(17(3)34-23-8-9-24(30)35-25(23)29(33-5)36-39-14-37)28-21(11-15)26(38)16(2)27(40-28)18-6-7-22(32-4)19(12-18)13-31/h6-14,17,31-32,34H,1-5H3,(H,33,36)/b31-13+.

What are the key properties of [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

[[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate has a molecular weight of 561.04 g/mol, XLogP of 5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate is sourced from PubChem (CID 169270054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).