4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide

C32H31ClN8O2 — CID 66897021

IUPAC4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C32H31ClN8O2/c33-27-20-36-31-38-26-15-22(18-35-19-26)5-6-23-16-25(37-30(27)40-31)7-8-29(23)43-14-11-21-9-12-41(13-10-21)32(42)39-28-4-2-1-3-24(28)17-34/h1-4,7-8,15-16,18-21H,5-6,9-14H2,(H,39,42)(H2,36,37,38,40)
InChIKeyFBGJAFWZYZEXEE-UHFFFAOYSA-N
MW595.11 g/mol
LogP6.70
Rot. Bonds5

About 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide

4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide (PubChem CID 66897021) has the molecular formula C32H31ClN8O2 and a molecular weight of 595.11 g/mol. Its IUPAC name is 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide
PubChem CID66897021
Molecular FormulaC32H31ClN8O2
Molecular Weight595.11 g/mol
Exact Mass594.23
IUPAC Name4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C32H31ClN8O2/c33-27-20-36-31-38-26-15-22(18-35-19-26)5-6-23-16-25(37-30(27)40-31)7-8-29(23)43-14-11-21-9-12-41(13-10-21)32(42)39-28-4-2-1-3-24(28)17-34/h1-4,7-8,15-16,18-21H,5-6,9-14H2,(H,39,42)(H2,36,37,38,40)
InChIKeyFBGJAFWZYZEXEE-UHFFFAOYSA-N
XLogP6.70
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide (CID 66897021) is 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide is N#Cc1ccccc1NC(=O)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
What is the InChIKey of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide?
The InChIKey is FBGJAFWZYZEXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN8O2/c33-27-20-36-31-38-26-15-22(18-35-19-26)5-6-23-16-25(37-30(27)40-31)7-8-29(23)43-14-11-21-9-12-41(13-10-21)32(42)39-28-4-2-1-3-24(28)17-34/h1-4,7-8,15-16,18-21H,5-6,9-14H2,(H,39,42)(H2,36,37,38,40).
What are the key properties of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide?
4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide has a molecular weight of 595.11 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]-N-(2-cyanophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 66897021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).