6-imino-N-(3-methoxypropyl)-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

C21H25N5O4 — CID 3151310

IUPAC6-imino-N-(3-methoxypropyl)-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
SMILES[H]/N=c1\c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIInChI=1S/C21H25N5O4/c1-29-10-5-8-23-20(27)15-12-16-19(24-17-7-2-3-9-25(17)21(16)28)26(18(15)22)13-14-6-4-11-30-14/h2-3,7,9,12,14,22H,4-6,8,10-11,13H2,1H3,(H,23,27)/b22-18+
InChIKeyYLLZLRCJHPYOES-RELWKKBWSA-N
MW411.46 g/mol
LogP1.07
Rot. Bonds7

About 6-imino-N-(3-methoxypropyl)-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

6-imino-N-(3-methoxypropyl)-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 (PubChem CID 3151310) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-imino-N-(3-methoxypropyl)-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.

Molecular Properties

Compound Name6-imino-N-(3-methoxypropyl)-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
PubChem CID3151310
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name6-imino-N-(3-methoxypropyl)-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
SMILES[H]/N=c1\c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIInChI=1S/C21H25N5O4/c1-29-10-5-8-23-20(27)15-12-16-19(24-17-7-2-3-9-25(17)21(16)28)26(18(15)22)13-14-6-4-11-30-14/h2-3,7,9,12,14,22H,4-6,8,10-11,13H2,1H3,(H,23,27)/b22-18+
InChIKeyYLLZLRCJHPYOES-RELWKKBWSA-N
XLogP1.07
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imino-N-(3-methoxypropyl)-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?
The IUPAC name of 6-imino-N-(3-methoxypropyl)-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 3151310) is 6-imino-N-(3-methoxypropyl)-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.
What is the SMILES notation for 6-imino-N-(3-methoxypropyl)-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?
The canonical SMILES for 6-imino-N-(3-methoxypropyl)-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 is [H]/N=c1\c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc2n1CC1CCCO1.
What is the InChIKey of 6-imino-N-(3-methoxypropyl)-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?
The InChIKey is YLLZLRCJHPYOES-RELWKKBWSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-29-10-5-8-23-20(27)15-12-16-19(24-17-7-2-3-9-25(17)21(16)28)26(18(15)22)13-14-6-4-11-30-14/h2-3,7,9,12,14,22H,4-6,8,10-11,13H2,1H3,(H,23,27)/b22-18+.
What are the key properties of 6-imino-N-(3-methoxypropyl)-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?
6-imino-N-(3-methoxypropyl)-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 has a molecular weight of 411.46 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N-(3-methoxypropyl)-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 is sourced from PubChem (CID 3151310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).