ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate

C29H35ClN5O8P — CID 150972073

About ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate (PubChem CID 150972073) has the molecular formula C29H35ClN5O8P and a molecular weight of 648.05 g/mol. Its IUPAC name is ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 150972073
• Molecular Formula: C29H35ClN5O8P
• Molecular Weight: 648.05 g/mol
• Exact Mass: 647.19
• IUPAC Name: ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NP(=O)(COC)NC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OC
• InChI: InChI=1S/C29H35ClN5O8P/c1-6-42-27(37)29(2,3)35-44(39,16-40-4)34-26(36)20-14-19-23(15-25(20)41-5)31-12-11-24(19)43-18-9-10-22(21(30)13-18)33-28(38)32-17-7-8-17/h9-15,17H,6-8,16H2,1-5H3,(H2,32,33,38)(H2,34,35,36,39)
• InChIKey: LOHVRPXIHZBSTP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 166.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.05
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate (CID 150972073) is ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(COC)NC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OC.

What is the InChIKey of ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is LOHVRPXIHZBSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN5O8P/c1-6-42-27(37)29(2,3)35-44(39,16-40-4)34-26(36)20-14-19-23(15-25(20)41-5)31-12-11-24(19)43-18-9-10-22(21(30)13-18)33-28(38)32-17-7-8-17/h9-15,17H,6-8,16H2,1-5H3,(H2,32,33,38)(H2,34,35,36,39).

What are the key properties of ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate?

ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 648.05 g/mol, XLogP of 5.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 150972073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).