(2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal

C42H50ClN3O6 — CID 139501737

About (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal

(2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal (PubChem CID 139501737) has the molecular formula C42H50ClN3O6 and a molecular weight of 728.33 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal
• PubChem CID: 139501737
• Molecular Formula: C42H50ClN3O6
• Molecular Weight: 728.33 g/mol
• Exact Mass: 727.34
• IUPAC Name: (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal
• SMILES: Cc1c(COc2cc(OCc3cccnc3)c(CN[C@H](C=O)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCOC3)CC2)c1C
• InChI: InChI=1S/C42H50ClN3O6/c1-30-33(28-52-41-22-40(51-27-32-7-5-15-44-23-32)34(21-38(41)43)24-45-35(25-47)26-48)8-3-9-36(30)37-10-4-11-39(31(37)2)50-19-6-16-46-17-12-42(13-18-46)14-20-49-29-42/h3-5,7-11,15,21-23,25,35,45,48H,6,12-14,16-20,24,26-29H2,1-2H3/t35-/m1/s1
• InChIKey: YFYJRWDMSICOTI-PGUFJCEWSA-N
• XLogP: 7.10
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.33
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal?

The IUPAC name of (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal (CID 139501737) is (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal.

What is the SMILES notation for (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal?

The canonical SMILES for (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal is Cc1c(COc2cc(OCc3cccnc3)c(CN[C@H](C=O)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCOC3)CC2)c1C.

What is the InChIKey of (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal?

The InChIKey is YFYJRWDMSICOTI-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H50ClN3O6/c1-30-33(28-52-41-22-40(51-27-32-7-5-15-44-23-32)34(21-38(41)43)24-45-35(25-47)26-48)8-3-9-36(30)37-10-4-11-39(31(37)2)50-19-6-16-46-17-12-42(13-18-46)14-20-49-29-42/h3-5,7-11,15,21-23,25,35,45,48H,6,12-14,16-20,24,26-29H2,1-2H3/t35-/m1/s1.

What are the key properties of (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal?

(2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal has a molecular weight of 728.33 g/mol, XLogP of 7.10, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal is sourced from PubChem (CID 139501737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).