1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one

C29H36N6O3 — CID 165115203

About 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one

1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (PubChem CID 165115203) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
• PubChem CID: 165115203
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CC(N2CCC(c3cc4c(c(C)n3)O[C@@H](C)c3c(N5CCOCC5)ccnc3N4)CC2)C1
• InChI: InChI=1S/C29H36N6O3/c1-4-5-26(36)35-17-22(18-35)33-10-7-21(8-11-33)23-16-24-28(19(2)31-23)38-20(3)27-25(6-9-30-29(27)32-24)34-12-14-37-15-13-34/h6,9,16,20-22H,7-8,10-15,17-18H2,1-3H3,(H,30,32)/t20-/m0/s1
• InChIKey: CJDNFXDLUKGYJL-FQEVSTJZSA-N
• XLogP: 3.23
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one (CID 165115203) is 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC(N2CCC(c3cc4c(c(C)n3)O[C@@H](C)c3c(N5CCOCC5)ccnc3N4)CC2)C1.

What is the InChIKey of 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?

The InChIKey is CJDNFXDLUKGYJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-4-5-26(36)35-17-22(18-35)33-10-7-21(8-11-33)23-16-24-28(19(2)31-23)38-20(3)27-25(6-9-30-29(27)32-24)34-12-14-37-15-13-34/h6,9,16,20-22H,7-8,10-15,17-18H2,1-3H3,(H,30,32)/t20-/m0/s1.

What are the key properties of 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one?

1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one has a molecular weight of 516.65 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 165115203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).