(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C21H26N6O3 — CID 166765444

IUPAC(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESC=CC[C@H]1COc2cc(C(N)=O)cc3nc(NC(O)c4cc(C)nn4CCC)n1c23
InChIInChI=1S/C21H26N6O3/c1-4-6-14-11-30-17-10-13(19(22)28)9-15-18(17)27(14)21(23-15)24-20(29)16-8-12(3)25-26(16)7-5-2/h4,8-10,14,20,29H,1,5-7,11H2,2-3H3,(H2,22,28)(H,23,24)/t14-,20?/m0/s1
InChIKeyDVPJRJBDTUSJBM-PVCZSOGJSA-N
MW410.48 g/mol
LogP2.66
Rot. Bonds8

About (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 166765444) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID166765444
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESC=CC[C@H]1COc2cc(C(N)=O)cc3nc(NC(O)c4cc(C)nn4CCC)n1c23
InChIInChI=1S/C21H26N6O3/c1-4-6-14-11-30-17-10-13(19(22)28)9-15-18(17)27(14)21(23-15)24-20(29)16-8-12(3)25-26(16)7-5-2/h4,8-10,14,20,29H,1,5-7,11H2,2-3H3,(H2,22,28)(H,23,24)/t14-,20?/m0/s1
InChIKeyDVPJRJBDTUSJBM-PVCZSOGJSA-N
XLogP2.66
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(11S)-2-[(5-methyl-2-propylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 148687643
(11R)-2-(methylamino)-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 153387221
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 153387250
(11S)-11-[3-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-[3-(methylamino)propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146436416
(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416179
(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid
CID 162784577
13-[4-[6-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-13-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-6-carboxamide
CID 163686898
(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416368
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 147369065
(11S)-11-[3-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146435681
(11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146435718
6-(1-aminoethyl)-N-methyl-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-amine;formaldehyde
CID 153387213

Frequently Asked Questions

What is the IUPAC name of (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 166765444) is (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is C=CC[C@H]1COc2cc(C(N)=O)cc3nc(NC(O)c4cc(C)nn4CCC)n1c23.
What is the InChIKey of (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is DVPJRJBDTUSJBM-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-4-6-14-11-30-17-10-13(19(22)28)9-15-18(17)27(14)21(23-15)24-20(29)16-8-12(3)25-26(16)7-5-2/h4,8-10,14,20,29H,1,5-7,11H2,2-3H3,(H2,22,28)(H,23,24)/t14-,20?/m0/s1.
What are the key properties of (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 166765444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).