(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid

C20H25N5O5 — CID 171708893

IUPAC(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
SMILESCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NCCc1cnc[nH]1)n1c2cccc1=O.O=CO
InChIInChI=1S/C19H23N5O3.CH2O2/c1-12(25)23-9-13-7-14(10-23)18(24-16(13)3-2-4-17(24)26)19(27)21-6-5-15-8-20-11-22-15;2-1-3/h2-4,8,11,13-14,18H,5-7,9-10H2,1H3,(H,20,22)(H,21,27);1H,(H,2,3)/t13-,14+,18-;/m1./s1
InChIKeyJJXHAYXYARIZRI-BZEWFBLPSA-N
MW415.45 g/mol
LogP0.14
Rot. Bonds4

About (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid

(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid (PubChem CID 171708893) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
PubChem CID171708893
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
SMILESCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NCCc1cnc[nH]1)n1c2cccc1=O.O=CO
InChIInChI=1S/C19H23N5O3.CH2O2/c1-12(25)23-9-13-7-14(10-23)18(24-16(13)3-2-4-17(24)26)19(27)21-6-5-15-8-20-11-22-15;2-1-3/h2-4,8,11,13-14,18H,5-7,9-10H2,1H3,(H,20,22)(H,21,27);1H,(H,2,3)/t13-,14+,18-;/m1./s1
InChIKeyJJXHAYXYARIZRI-BZEWFBLPSA-N
XLogP0.14
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid 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

(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
(1R,9S)-11-acetyl-N-(1H-indol-4-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169420704
(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171915090
(1R,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171910664
(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 74249393
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 65232143
N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid
CID 171711702
(1S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992191
(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171908143

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The IUPAC name of (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid (CID 171708893) is (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid.
What is the SMILES notation for (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The canonical SMILES for (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid is CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NCCc1cnc[nH]1)n1c2cccc1=O.O=CO.
What is the InChIKey of (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The InChIKey is JJXHAYXYARIZRI-BZEWFBLPSA-N. The full InChI is InChI=1S/C19H23N5O3.CH2O2/c1-12(25)23-9-13-7-14(10-23)18(24-16(13)3-2-4-17(24)26)19(27)21-6-5-15-8-20-11-22-15;2-1-3/h2-4,8,11,13-14,18H,5-7,9-10H2,1H3,(H,20,22)(H,21,27);1H,(H,2,3)/t13-,14+,18-;/m1./s1.
What are the key properties of (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid has a molecular weight of 415.45 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid is sourced from PubChem (CID 171708893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).