cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C39H45N13O5 — CID 161486597

About cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 161486597) has the molecular formula C39H45N13O5 and a molecular weight of 775.88 g/mol. Its IUPAC name is cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• PubChem CID: 161486597
• Molecular Formula: C39H45N13O5
• Molecular Weight: 775.88 g/mol
• Exact Mass: 775.37
• IUPAC Name: cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• SMILES: NCC1CC1.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H22N6O2.C15H14N6O3.C4H9N/c27-17(6-3-13-1-2-13)15-4-5-16-19(23-15)26(14-7-10-25(16)12-14)20(28)24-18-11-21-8-9-22-18;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;5-3-4-1-2-4/h4-5,8-9,11,13-14H,1-3,6-7,10,12H2,(H,22,24,28);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);4H,1-3,5H2/t14-;9-;/m00./s1
• InChIKey: WFAZTCYWLURUIA-MPSYHLDTSA-N
• XLogP: 4.43
• TPSA: 228.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.88
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The IUPAC name of cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 161486597) is cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

What is the SMILES notation for cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The canonical SMILES for cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is NCC1CC1.O=C(CCC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.

What is the InChIKey of cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The InChIKey is WFAZTCYWLURUIA-MPSYHLDTSA-N. The full InChI is InChI=1S/C20H22N6O2.C15H14N6O3.C4H9N/c27-17(6-3-13-1-2-13)15-4-5-16-19(23-15)26(14-7-10-25(16)12-14)20(28)24-18-11-21-8-9-22-18;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;5-3-4-1-2-4/h4-5,8-9,11,13-14H,1-3,6-7,10,12H2,(H,22,24,28);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);4H,1-3,5H2/t14-;9-;/m00./s1.

What are the key properties of cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 775.88 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 161486597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).