7-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 3151507

IUPAC7-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)ccc3nc2n1C(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+
InChIKeyLZMYWBIHKYNGBY-RELWKKBWSA-N
MW397.48 g/mol
LogP2.17
Rot. Bonds7

About 7-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-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 3151507) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 7-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-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 CID3151507
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name7-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)ccc3nc2n1C(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+
InChIKeyLZMYWBIHKYNGBY-RELWKKBWSA-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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Related Compounds

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
7-ethyl-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 3151354
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
7-butyl-6-imino-N-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3371335
N-benzyl-6-imino-7-(2-methoxyethyl)-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151408
7-butan-2-yl-6-imino-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 3151505
7-[(2S)-butan-2-yl]-N-ethyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1050214
6-imino-13-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1080206
methyl 6-imino-13-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 1077494
6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364796
N-cyclohexyl-6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5160755
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

Frequently Asked Questions

What is the IUPAC name of 7-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-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 3151507) is 7-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-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-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)ccc3nc2n1C(C)CC.
What is the InChIKey of 7-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-RELWKKBWSA-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+.
What are the key properties of 7-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-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-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 3151507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).