N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide

C29H33N11O2 — CID 137031418

IUPACN-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide
SMILESC=C(/N=C/NN)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccn[nH]5)nc4)cnn3c3c2C(=O)CCN3)CC1CCC
InChIInChI=1S/C29H33N11O2/c1-3-4-20-13-18(9-12-39(20)29(42)17(2)33-16-34-30)26-25-24(41)8-10-31-28(25)40-27(37-26)21(15-36-40)19-5-6-22(32-14-19)23-7-11-35-38-23/h5-7,11,14-16,18,20,31H,2-4,8-10,12-13,30H2,1H3,(H,33,34)(H,35,38)
InChIKeyPHAWUANTDRQPCN-UHFFFAOYSA-N
MW567.66 g/mol
LogP3.06
Rot. Bonds8

About N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide

N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide (PubChem CID 137031418) has the molecular formula C29H33N11O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide.

Molecular Properties

Compound NameN-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide
PubChem CID137031418
Molecular FormulaC29H33N11O2
Molecular Weight567.66 g/mol
Exact Mass567.28
IUPAC NameN-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide
SMILESC=C(/N=C/NN)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccn[nH]5)nc4)cnn3c3c2C(=O)CCN3)CC1CCC
InChIInChI=1S/C29H33N11O2/c1-3-4-20-13-18(9-12-39(20)29(42)17(2)33-16-34-30)26-25-24(41)8-10-31-28(25)40-27(37-26)21(15-36-40)19-5-6-22(32-14-19)23-7-11-35-38-23/h5-7,11,14-16,18,20,31H,2-4,8-10,12-13,30H2,1H3,(H,33,34)(H,35,38)
InChIKeyPHAWUANTDRQPCN-UHFFFAOYSA-N
XLogP3.06
TPSA171.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide 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

5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 157447229
5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 154473489
8-(2,6-dimethylmorpholin-4-yl)-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 137166375
5-(6-phenyl-3-pyridinyl)-8-piperidin-1-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 136635510
1-[7-amino-3-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 123500363
12-[3-[5-[8-(2,6-dimethylmorpholin-4-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-5-yl]-2-pyridinyl]phenyl]-8-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 137127915
N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide
CID 123631932
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294929
7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
CID 88580057
[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77261335
1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 90706975
7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
CID 88580055

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide?
The IUPAC name of N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide (CID 137031418) is N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide.
What is the SMILES notation for N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide?
The canonical SMILES for N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide is C=C(/N=C/NN)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccn[nH]5)nc4)cnn3c3c2C(=O)CCN3)CC1CCC.
What is the InChIKey of N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide?
The InChIKey is PHAWUANTDRQPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N11O2/c1-3-4-20-13-18(9-12-39(20)29(42)17(2)33-16-34-30)26-25-24(41)8-10-31-28(25)40-27(37-26)21(15-36-40)19-5-6-22(32-14-19)23-7-11-35-38-23/h5-7,11,14-16,18,20,31H,2-4,8-10,12-13,30H2,1H3,(H,33,34)(H,35,38).
What are the key properties of N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide?
N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide has a molecular weight of 567.66 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[3-oxo-3-[4-[10-oxo-5-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]-2-propylpiperidin-1-yl]prop-1-en-2-yl]methanimidamide is sourced from PubChem (CID 137031418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).