19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid

C34H36ClFN4O3 — CID 142591100

IUPAC19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1nn(C)c2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCN(C)C2
InChIInChI=1S/C34H36ClFN4O3/c1-4-27-31-28(39(3)37-27)20-38(2)16-5-6-17-40-32-25(14-15-26(35)30(31)32)24(33(40)34(41)42)10-8-18-43-29-11-7-9-21-19-22(36)12-13-23(21)29/h7,9,11-15,19H,4-6,8,10,16-18,20H2,1-3H3,(H,41,42)
InChIKeyLFUKYUNPOGFDAD-UHFFFAOYSA-N
MW603.14 g/mol
LogP7.49
Rot. Bonds7

About 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid

19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591100) has the molecular formula C34H36ClFN4O3 and a molecular weight of 603.14 g/mol. Its IUPAC name is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591100
Molecular FormulaC34H36ClFN4O3
Molecular Weight603.14 g/mol
Exact Mass602.25
IUPAC Name19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1nn(C)c2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCN(C)C2
InChIInChI=1S/C34H36ClFN4O3/c1-4-27-31-28(39(3)37-27)20-38(2)16-5-6-17-40-32-25(14-15-26(35)30(31)32)24(33(40)34(41)42)10-8-18-43-29-11-7-9-21-19-22(36)12-13-23(21)29/h7,9,11-15,19H,4-6,8,10,16-18,20H2,1-3H3,(H,41,42)
InChIKeyLFUKYUNPOGFDAD-UHFFFAOYSA-N
XLogP7.49
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid with MolForge

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Related Compounds

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
A-1210477
CID 66575373
US11440923, Example 47
CID 142591867
7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 68941543
3-({6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-7-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)-1h-Indole-2-Carbonyl}amino)benzoic Acid
CID 118394714
Mcl1-IN-9
CID 118406988
7-(3-((3-acetylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487966
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487984
US11596639, Example 470
CID 141721296
US10533010, Example I-154
CID 118394779
5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]naphthalene-1-carboxylic acid
CID 118406932

Frequently Asked Questions

What is the IUPAC name of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid (CID 142591100) is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid is CCc1nn(C)c2c1-c1c(Cl)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)O)n(c13)CCCCN(C)C2.
What is the InChIKey of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is LFUKYUNPOGFDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN4O3/c1-4-27-31-28(39(3)37-27)20-38(2)16-5-6-17-40-32-25(14-15-26(35)30(31)32)24(33(40)34(41)42)10-8-18-43-29-11-7-9-21-19-22(36)12-13-23(21)29/h7,9,11-15,19H,4-6,8,10,16-18,20H2,1-3H3,(H,41,42).
What are the key properties of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 603.14 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-5,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).