(2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C41H51N11O7 — CID 159460429

IUPAC(2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCC[C@@H](CO)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC[C@H](N)CO.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C21H25N5O3.C16H15N5O3.C4H11NO/c1-2-14(13-27)11-18(28)16-6-7-17-20(23-16)26(15-8-10-25(17)12-15)21(29)24-19-5-3-4-9-22-19;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;1-2-4(5)3-6/h3-7,9,14-15,27H,2,8,10-13H2,1H3,(H,22,24,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);4,6H,2-3,5H2,1H3/t14-,15+;10-;4-/m100/s1
InChIKeyLUNFYLMVDGMJTK-CSTRQYGOSA-N
MW809.93 g/mol
LogP4.22
Rot. Bonds10

About (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 159460429) has the molecular formula C41H51N11O7 and a molecular weight of 809.93 g/mol. Its IUPAC name is (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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(2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID159460429
Molecular FormulaC41H51N11O7
Molecular Weight809.93 g/mol
Exact Mass809.40
IUPAC Name(2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCC[C@@H](CO)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC[C@H](N)CO.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C21H25N5O3.C16H15N5O3.C4H11NO/c1-2-14(13-27)11-18(28)16-6-7-17-20(23-16)26(15-8-10-25(17)12-15)21(29)24-19-5-3-4-9-22-19;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;1-2-4(5)3-6/h3-7,9,14-15,27H,2,8,10-13H2,1H3,(H,22,24,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);4,6H,2-3,5H2,1H3/t14-,15+;10-;4-/m100/s1
InChIKeyLUNFYLMVDGMJTK-CSTRQYGOSA-N
XLogP4.22
TPSA243.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.93
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 159460429) is (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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[C@@H](CO)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC[C@H](N)CO.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 LUNFYLMVDGMJTK-CSTRQYGOSA-N. The full InChI is InChI=1S/C21H25N5O3.C16H15N5O3.C4H11NO/c1-2-14(13-27)11-18(28)16-6-7-17-20(23-16)26(15-8-10-25(17)12-15)21(29)24-19-5-3-4-9-22-19;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;1-2-4(5)3-6/h3-7,9,14-15,27H,2,8,10-13H2,1H3,(H,22,24,29);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);4,6H,2-3,5H2,1H3/t14-,15+;10-;4-/m100/s1.
What are the key properties of (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
(2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 809.93 g/mol, XLogP of 4.22, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutan-1-ol;(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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 159460429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).