methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate

C34H34ClInN4O3 — CID 16686141

About methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate

methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate (PubChem CID 16686141) has the molecular formula C34H34ClInN4O3 and a molecular weight of 696.94 g/mol. Its IUPAC name is methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate
• PubChem CID: 16686141
• Molecular Formula: C34H34ClInN4O3
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.14
• IUPAC Name: methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate
• SMILES: C=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c5c(n4[In]3Cl)/C(=C3\N=C(/C=2)C(C)C3CCC(=O)OC)CC5=O)C(CC)=C1C
• InChI: InChI=1S/C34H35N4O3.ClH.In/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);1H;/q-1;;+3/p-2
• InChIKey: JNKZEAZXVUNYPF-UHFFFAOYSA-L
• XLogP: 5.24
• TPSA: 77.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate?

The IUPAC name of methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate (CID 16686141) is methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate.

What is the SMILES notation for methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate?

The canonical SMILES for methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate is C=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c5c(n4[In]3Cl)/C(=C3\N=C(/C=2)C(C)C3CCC(=O)OC)CC5=O)C(CC)=C1C.

What is the InChIKey of methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate?

The InChIKey is JNKZEAZXVUNYPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H35N4O3.ClH.In/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);1H;/q-1;;+3/p-2.

What are the key properties of methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate?

methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate has a molecular weight of 696.94 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl)propanoate is sourced from PubChem (CID 16686141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).