3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

C40H46N6O2 — CID 25268480

IUPAC3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESCCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)nc43)-c3ccc4nc(-c5cc(C)ccn5)ccc4c32)C1
InChIInChI=1S/C40H46N6O2/c1-3-44-20-7-8-27(25-44)18-21-45-22-23-46-38(36(28-9-5-4-6-10-28)30-12-16-34(40(47)48)43-39(30)46)31-13-14-32-29(37(31)45)11-15-33(42-32)35-24-26(2)17-19-41-35/h11-17,19,24,27-28H,3-10,18,20-23,25H2,1-2H3,(H,47,48)
InChIKeyOVKMTZDQTDYANG-UHFFFAOYSA-N
MW642.85 g/mol
LogP8.31
Rot. Bonds7

About 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (PubChem CID 25268480) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
PubChem CID25268480
Molecular FormulaC40H46N6O2
Molecular Weight642.85 g/mol
Exact Mass642.37
IUPAC Name3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESCCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)nc43)-c3ccc4nc(-c5cc(C)ccn5)ccc4c32)C1
InChIInChI=1S/C40H46N6O2/c1-3-44-20-7-8-27(25-44)18-21-45-22-23-46-38(36(28-9-5-4-6-10-28)30-12-16-34(40(47)48)43-39(30)46)31-13-14-32-29(37(31)45)11-15-33(42-32)35-24-26(2)17-19-41-35/h11-17,19,24,27-28H,3-10,18,20-23,25H2,1-2H3,(H,47,48)
InChIKeyOVKMTZDQTDYANG-UHFFFAOYSA-N
XLogP8.31
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (CID 25268480) is 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is CCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)nc43)-c3ccc4nc(-c5cc(C)ccn5)ccc4c32)C1.
What is the InChIKey of 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The InChIKey is OVKMTZDQTDYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O2/c1-3-44-20-7-8-27(25-44)18-21-45-22-23-46-38(36(28-9-5-4-6-10-28)30-12-16-34(40(47)48)43-39(30)46)31-13-14-32-29(37(31)45)11-15-33(42-32)35-24-26(2)17-19-41-35/h11-17,19,24,27-28H,3-10,18,20-23,25H2,1-2H3,(H,47,48).
What are the key properties of 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid has a molecular weight of 642.85 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-(4-methyl-2-pyridinyl)-8,10,13,19-tetrazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is sourced from PubChem (CID 25268480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).