3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid

C37H42N6O2 — CID 59664871

IUPAC3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
SMILESCc1ccnc(-c2nc3c4c(ccc3[nH]2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCN4CCN2CCCCC2)c1
InChIInChI=1S/C37H42N6O2/c1-24-14-15-38-30(22-24)36-39-29-13-12-28-34-32(25-8-4-2-5-9-25)27-11-10-26(37(44)45)23-31(27)43(34)21-20-42(35(28)33(29)40-36)19-18-41-16-6-3-7-17-41/h10-15,22-23,25H,2-9,16-21H2,1H3,(H,39,40)(H,44,45)
InChIKeyMYQGECCKLSVGKE-UHFFFAOYSA-N
MW602.78 g/mol
LogP7.61
Rot. Bonds6

About 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid

3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid (PubChem CID 59664871) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
PubChem CID59664871
Molecular FormulaC37H42N6O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC Name3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
SMILESCc1ccnc(-c2nc3c4c(ccc3[nH]2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCN4CCN2CCCCC2)c1
InChIInChI=1S/C37H42N6O2/c1-24-14-15-38-30(22-24)36-39-29-13-12-28-34-32(25-8-4-2-5-9-25)27-11-10-26(37(44)45)23-31(27)43(34)21-20-42(35(28)33(29)40-36)19-18-41-16-6-3-7-17-41/h10-15,22-23,25H,2-9,16-21H2,1H3,(H,39,40)(H,44,45)
InChIKeyMYQGECCKLSVGKE-UHFFFAOYSA-N
XLogP7.61
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid (CID 59664871) is 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid is Cc1ccnc(-c2nc3c4c(ccc3[nH]2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCN4CCN2CCCCC2)c1.
What is the InChIKey of 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
The InChIKey is MYQGECCKLSVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-24-14-15-38-30(22-24)36-39-29-13-12-28-34-32(25-8-4-2-5-9-25)27-11-10-26(37(44)45)23-31(27)43(34)21-20-42(35(28)33(29)40-36)19-18-41-16-6-3-7-17-41/h10-15,22-23,25H,2-9,16-21H2,1H3,(H,39,40)(H,44,45).
What are the key properties of 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid has a molecular weight of 602.78 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid is sourced from PubChem (CID 59664871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).