N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide

C26H31N5O7 — CID 143867212

IUPACN-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3n(c(=O)c2O)C=C2CCC3(NC(=O)C3OC3N(C)C)CC2)c1OC
InChIInChI=1S/C26H31N5O7/c1-30(2)24-20(38-24)22(34)29-26-10-8-14(9-11-26)13-31-23(35)18(32)17(28-25(26)31)21(33)27-12-15-6-5-7-16(36-3)19(15)37-4/h5-7,13,20,24,32H,8-12H2,1-4H3,(H,27,33)(H,29,34)
InChIKeyYMYQHZLQUQDQFV-UHFFFAOYSA-N
MW525.56 g/mol
LogP0.92
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide (PubChem CID 143867212) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide
PubChem CID143867212
Molecular FormulaC26H31N5O7
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3n(c(=O)c2O)C=C2CCC3(NC(=O)C3OC3N(C)C)CC2)c1OC
InChIInChI=1S/C26H31N5O7/c1-30(2)24-20(38-24)22(34)29-26-10-8-14(9-11-26)13-31-23(35)18(32)17(28-25(26)31)21(33)27-12-15-6-5-7-16(36-3)19(15)37-4/h5-7,13,20,24,32H,8-12H2,1-4H3,(H,27,33)(H,29,34)
InChIKeyYMYQHZLQUQDQFV-UHFFFAOYSA-N
XLogP0.92
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide
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CID 135601847
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1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide
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1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide
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CID 55625521
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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide (CID 143867212) is N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide is COc1cccc(CNC(=O)c2nc3n(c(=O)c2O)C=C2CCC3(NC(=O)C3OC3N(C)C)CC2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide?
The InChIKey is YMYQHZLQUQDQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-30(2)24-20(38-24)22(34)29-26-10-8-14(9-11-26)13-31-23(35)18(32)17(28-25(26)31)21(33)27-12-15-6-5-7-16(36-3)19(15)37-4/h5-7,13,20,24,32H,8-12H2,1-4H3,(H,27,33)(H,29,34).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide has a molecular weight of 525.56 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-1-[[3-(dimethylamino)oxirane-2-carbonyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4,8-triene-4-carboxamide is sourced from PubChem (CID 143867212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).