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

C21H27N5O3 — CID 98124408

IUPAC7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-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)n3cc(C)ccc3nc2n1[C@@H](C)CC
InChIInChI=1S/C21H27N5O3/c1-5-14(3)26-18(22)15(20(27)23-9-6-10-29-4)11-16-19(26)24-17-8-7-13(2)12-25(17)21(16)28/h7-8,11-12,14,22H,5-6,9-10H2,1-4H3,(H,23,27)/b22-18+/t14-/m0/s1
InChIKeyLZMYWBIHKYNGBY-HOEZRSETSA-N
MW397.48 g/mol
LogP2.17
Rot. Bonds7

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

7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 98124408) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID98124408
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-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)n3cc(C)ccc3nc2n1[C@@H](C)CC
InChIInChI=1S/C21H27N5O3/c1-5-14(3)26-18(22)15(20(27)23-9-6-10-29-4)11-16-19(26)24-17-8-7-13(2)12-25(17)21(16)28/h7-8,11-12,14,22H,5-6,9-10H2,1-4H3,(H,23,27)/b22-18+/t14-/m0/s1
InChIKeyLZMYWBIHKYNGBY-HOEZRSETSA-N
XLogP2.17
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 98124408) is 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-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 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-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)n3cc(C)ccc3nc2n1[C@@H](C)CC.
What is the InChIKey of 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is LZMYWBIHKYNGBY-HOEZRSETSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-5-14(3)26-18(22)15(20(27)23-9-6-10-29-4)11-16-19(26)24-17-8-7-13(2)12-25(17)21(16)28/h7-8,11-12,14,22H,5-6,9-10H2,1-4H3,(H,23,27)/b22-18+/t14-/m0/s1.
What are the key properties of 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-butan-2-yl]-6-imino-N-(3-methoxypropyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 98124408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).