3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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

C36H41N7O2 — CID 25270912

IUPAC3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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
SMILESCc1nccnc1-c1nc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CCN3CCN1CCCCC1
InChIInChI=1S/C36H41N7O2/c1-23-31(38-15-14-37-23)35-39-28-13-12-27-33-30(24-8-4-2-5-9-24)26-11-10-25(36(44)45)22-29(26)43(33)21-20-42(34(27)32(28)40-35)19-18-41-16-6-3-7-17-41/h10-15,22,24H,2-9,16-21H2,1H3,(H,39,40)(H,44,45)
InChIKeyPHYJKQVNHBDBKK-UHFFFAOYSA-N
MW603.77 g/mol
LogP7.00
Rot. Bonds6

About 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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 25270912) has the molecular formula C36H41N7O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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 CID25270912
Molecular FormulaC36H41N7O2
Molecular Weight603.77 g/mol
Exact Mass603.33
IUPAC Name3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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
SMILESCc1nccnc1-c1nc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CCN3CCN1CCCCC1
InChIInChI=1S/C36H41N7O2/c1-23-31(38-15-14-37-23)35-39-28-13-12-27-33-30(24-8-4-2-5-9-24)26-11-10-25(36(44)45)22-29(26)43(33)21-20-42(34(27)32(28)40-35)19-18-41-16-6-3-7-17-41/h10-15,22,24H,2-9,16-21H2,1H3,(H,39,40)(H,44,45)
InChIKeyPHYJKQVNHBDBKK-UHFFFAOYSA-N
XLogP7.00
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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 25270912) is 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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 Cc1nccnc1-c1nc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CCN3CCN1CCCCC1.
What is the InChIKey of 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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 PHYJKQVNHBDBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O2/c1-23-31(38-15-14-37-23)35-39-28-13-12-27-33-30(24-8-4-2-5-9-24)26-11-10-25(36(44)45)22-29(26)43(33)21-20-42(34(27)32(28)40-35)19-18-41-16-6-3-7-17-41/h10-15,22,24H,2-9,16-21H2,1H3,(H,39,40)(H,44,45).
What are the key properties of 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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-(3-methylpyrazin-2-yl)-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 603.77 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-(3-methylpyrazin-2-yl)-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 25270912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).