2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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

C38H46N12O7 — CID 158293494

About 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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

2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 158293494) has the molecular formula C38H46N12O7 and a molecular weight of 782.86 g/mol. Its IUPAC name is 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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: 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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: 158293494
• Molecular Formula: C38H46N12O7
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.36
• IUPAC Name: 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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: CC(CO)NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(N)CO.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C19H22N6O3.C16H15N5O3.C3H9NO/c1-12(11-26)21-18(27)14-5-6-15-17(22-14)25(13-7-9-24(15)10-13)19(28)23-16-4-2-3-8-20-16;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;1-3(4)2-5/h2-6,8,12-13,26H,7,9-11H2,1H3,(H,21,27)(H,20,23,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3,5H,2,4H2,1H3/t12?,13-;10-;/m00./s1
• InChIKey: GLQCVHGQHFSEBU-XHPMAMSVSA-N
• XLogP: 2.35
• TPSA: 255.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 158293494) is 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 CC(CO)NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(N)CO.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 GLQCVHGQHFSEBU-XHPMAMSVSA-N. The full InChI is InChI=1S/C19H22N6O3.C16H15N5O3.C3H9NO/c1-12(11-26)21-18(27)14-5-6-15-17(22-14)25(13-7-9-24(15)10-13)19(28)23-16-4-2-3-8-20-16;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;1-3(4)2-5/h2-6,8,12-13,26H,7,9-11H2,1H3,(H,21,27)(H,20,23,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3,5H,2,4H2,1H3/t12?,13-;10-;/m00./s1.

What are the key properties of 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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?

2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 782.86 g/mol, XLogP of 2.35, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopropan-1-ol;(9S)-5-N-(1-hydroxypropan-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 158293494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).