1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C40H50N12O7 — CID 160502069

About 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 160502069) has the molecular formula C40H50N12O7 and a molecular weight of 810.92 g/mol. Its IUPAC name is 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• PubChem CID: 160502069
• Molecular Formula: C40H50N12O7
• Molecular Weight: 810.92 g/mol
• Exact Mass: 810.39
• IUPAC Name: 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• SMILES: COCC(C)N.COCC(C)NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H24N6O3.C16H15N5O3.C4H11NO/c1-13(12-29-2)22-19(27)15-6-7-16-18(23-15)26(14-8-10-25(16)11-14)20(28)24-17-5-3-4-9-21-17;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-4(5)3-6-2/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,22,27)(H,21,24,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);4H,3,5H2,1-2H3/t13?,14-;10-;/m00./s1
• InChIKey: QRXMVSLVANBSLM-HIVXOREZSA-N
• XLogP: 3.66
• TPSA: 233.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.92
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 160502069) is 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-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 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The canonical SMILES for 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is COCC(C)N.COCC(C)NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The InChIKey is QRXMVSLVANBSLM-HIVXOREZSA-N. The full InChI is InChI=1S/C20H24N6O3.C16H15N5O3.C4H11NO/c1-13(12-29-2)22-19(27)15-6-7-16-18(23-15)26(14-8-10-25(16)11-14)20(28)24-17-5-3-4-9-21-17;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-4(5)3-6-2/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,22,27)(H,21,24,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);4H,3,5H2,1-2H3/t13?,14-;10-;/m00./s1.

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

1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-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 810.92 g/mol, XLogP of 3.66, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxypropan-2-amine;(9S)-5-N-(1-methoxypropan-2-yl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-(pyridin-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 160502069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).