6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C21H23N5O3 — CID 92520456

IUPAC6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cc(C)ccc3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-10-16-19(26(18(15)22)12-14-5-4-9-29-14)24-17-7-6-13(2)11-25(17)21(16)28/h3,6-7,10-11,14,22H,1,4-5,8-9,12H2,2H3,(H,23,27)/b22-18+/t14-/m0/s1
InChIKeyWMMSLFMIWASGEM-HOEZRSETSA-N
MW393.45 g/mol
LogP1.53
Rot. Bonds5

About 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 92520456) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID92520456
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cc(C)ccc3nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-10-16-19(26(18(15)22)12-14-5-4-9-29-14)24-17-7-6-13(2)11-25(17)21(16)28/h3,6-7,10-11,14,22H,1,4-5,8-9,12H2,2H3,(H,23,27)/b22-18+/t14-/m0/s1
InChIKeyWMMSLFMIWASGEM-HOEZRSETSA-N
XLogP1.53
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide with MolForge

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Related Compounds

6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364807
6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364809
6-imino-N-[(4-methylphenyl)methyl]-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 662285
7-(furan-2-ylmethyl)-6-imino-13-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077336
6-imino-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6554866
6-imino-11-methyl-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6549437
6-imino-11-methyl-2-oxo-N,7-bis(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151316
N-[(2-chlorophenyl)methyl]-6-imino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98174912
6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98162457
6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151326
6-imino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077367
6-imino-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98136839

Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 92520456) is 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cc(C)ccc3nc2n1C[C@@H]1CCCO1.
What is the InChIKey of 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is WMMSLFMIWASGEM-HOEZRSETSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-10-16-19(26(18(15)22)12-14-5-4-9-29-14)24-17-7-6-13(2)11-25(17)21(16)28/h3,6-7,10-11,14,22H,1,4-5,8-9,12H2,2H3,(H,23,27)/b22-18+/t14-/m0/s1.
What are the key properties of 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 92520456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).