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

C42H54ClN7O7 — CID 142313434

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

3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide (PubChem CID 142313434) has the molecular formula C42H54ClN7O7 and a molecular weight of 804.39 g/mol. Its IUPAC name is 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide
• PubChem CID: 142313434
• Molecular Formula: C42H54ClN7O7
• Molecular Weight: 804.39 g/mol
• Exact Mass: 803.38
• IUPAC Name: 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide
• SMILES: CN(CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccn(CC4CC4)n2)CCO3)c1Cl
• InChI: InChI=1S/C42H54ClN7O7/c1-47(20-16-44-25-36(52)32-7-9-35(51)40-33(32)8-10-37(53)45-40)38(54)13-23-56-22-12-30-3-2-4-31(39(30)43)27-48-18-14-42(15-19-48)28-49(21-24-57-42)41(55)34-11-17-50(46-34)26-29-5-6-29/h2-4,7-11,17,29,36,44,51-52H,5-6,12-16,18-28H2,1H3,(H,45,53)
• InChIKey: JJMWPWPUXYXPFU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 165.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.39
LogP ≤ 5	3.73
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-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide (CID 142313434) is 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide.

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

The canonical SMILES for 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide is CN(CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccn(CC4CC4)n2)CCO3)c1Cl.

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

The InChIKey is JJMWPWPUXYXPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54ClN7O7/c1-47(20-16-44-25-36(52)32-7-9-35(51)40-33(32)8-10-37(53)45-40)38(54)13-23-56-22-12-30-3-2-4-31(39(30)43)27-48-18-14-42(15-19-48)28-49(21-24-57-42)41(55)34-11-17-50(46-34)26-29-5-6-29/h2-4,7-11,17,29,36,44,51-52H,5-6,12-16,18-28H2,1H3,(H,45,53).

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

3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide has a molecular weight of 804.39 g/mol, XLogP of 3.73, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 142313434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).