3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide

C43H56FN7O7 — CID 134394835

About 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide

3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide (PubChem CID 134394835) has the molecular formula C43H56FN7O7 and a molecular weight of 801.96 g/mol. Its IUPAC name is 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide
• PubChem CID: 134394835
• Molecular Formula: C43H56FN7O7
• Molecular Weight: 801.96 g/mol
• Exact Mass: 801.42
• IUPAC Name: 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide
• SMILES: CCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccn(CC4CC4)n2)CCO3)c1F
• InChI: InChI=1S/C43H56FN7O7/c1-2-49(21-17-45-26-37(53)33-8-10-36(52)41-34(33)9-11-38(54)46-41)39(55)14-24-57-23-13-31-4-3-5-32(40(31)44)28-48-19-15-43(16-20-48)29-50(22-25-58-43)42(56)35-12-18-51(47-35)27-30-6-7-30/h3-5,8-12,18,30,37,45,52-53H,2,6-7,13-17,19-29H2,1H3,(H,46,54)/t37-/m0/s1
• InChIKey: JWDAAKBVVJDWCN-QNGWXLTQSA-N
• XLogP: 3.61
• TPSA: 165.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.96
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
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 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

The IUPAC name of 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide (CID 134394835) is 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide.

What is the SMILES notation for 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

The canonical SMILES for 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide is CCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccn(CC4CC4)n2)CCO3)c1F.

What is the InChIKey of 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

The InChIKey is JWDAAKBVVJDWCN-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H56FN7O7/c1-2-49(21-17-45-26-37(53)33-8-10-36(52)41-34(33)9-11-38(54)46-41)39(55)14-24-57-23-13-31-4-3-5-32(40(31)44)28-48-19-15-43(16-20-48)29-50(22-25-58-43)42(56)35-12-18-51(47-35)27-30-6-7-30/h3-5,8-12,18,30,37,45,52-53H,2,6-7,13-17,19-29H2,1H3,(H,46,54)/t37-/m0/s1.

What are the key properties of 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide?

3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide has a molecular weight of 801.96 g/mol, XLogP of 3.61, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]-N-ethyl-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 134394835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).