(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate

C26H31N7O7 — CID 163220172

IUPAC(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate
SMILESCOc1ccc(N(C(=O)OCc2cnc([N+](=O)[O-])[nH]2)c2cc(N(C=O)C3CCOCC3)c(N(C)C)cn2)c(C)c1
InChIInChI=1S/C26H31N7O7/c1-17-11-20(38-4)5-6-21(17)32(26(35)40-15-18-13-28-25(29-18)33(36)37)24-12-22(23(14-27-24)30(2)3)31(16-34)19-7-9-39-10-8-19/h5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,28,29)
InChIKeyNUBRMGBFLWHVIT-UHFFFAOYSA-N
MW553.58 g/mol
LogP3.71
Rot. Bonds10

About (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate

(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate (PubChem CID 163220172) has the molecular formula C26H31N7O7 and a molecular weight of 553.58 g/mol. Its IUPAC name is (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate.

Molecular Properties

Compound Name(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate
PubChem CID163220172
Molecular FormulaC26H31N7O7
Molecular Weight553.58 g/mol
Exact Mass553.23
IUPAC Name(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate
SMILESCOc1ccc(N(C(=O)OCc2cnc([N+](=O)[O-])[nH]2)c2cc(N(C=O)C3CCOCC3)c(N(C)C)cn2)c(C)c1
InChIInChI=1S/C26H31N7O7/c1-17-11-20(38-4)5-6-21(17)32(26(35)40-15-18-13-28-25(29-18)33(36)37)24-12-22(23(14-27-24)30(2)3)31(16-34)19-7-9-39-10-8-19/h5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,28,29)
InChIKeyNUBRMGBFLWHVIT-UHFFFAOYSA-N
XLogP3.71
TPSA156.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate?
The IUPAC name of (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate (CID 163220172) is (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate.
What is the SMILES notation for (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate?
The canonical SMILES for (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate is COc1ccc(N(C(=O)OCc2cnc([N+](=O)[O-])[nH]2)c2cc(N(C=O)C3CCOCC3)c(N(C)C)cn2)c(C)c1.
What is the InChIKey of (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate?
The InChIKey is NUBRMGBFLWHVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O7/c1-17-11-20(38-4)5-6-21(17)32(26(35)40-15-18-13-28-25(29-18)33(36)37)24-12-22(23(14-27-24)30(2)3)31(16-34)19-7-9-39-10-8-19/h5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,28,29).
What are the key properties of (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate?
(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate has a molecular weight of 553.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate is sourced from PubChem (CID 163220172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).