7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

C19H20ClN7O5 — CID 175750722

IUPAC7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESCOc1ncc(COC(C)CNC(=O)c2cnn3c4c(c(Cl)nc23)CCN4)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClN7O5/c1-10(32-9-11-5-14(27(29)30)19(31-2)23-7-11)6-22-18(28)13-8-24-26-16-12(3-4-21-16)15(20)25-17(13)26/h5,7-8,10,21H,3-4,6,9H2,1-2H3,(H,22,28)
InChIKeyKLBPAAUYZGMNCN-UHFFFAOYSA-N
MW461.87 g/mol
LogP2.00
Rot. Bonds8

About 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide

7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (PubChem CID 175750722) has the molecular formula C19H20ClN7O5 and a molecular weight of 461.87 g/mol. Its IUPAC name is 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
PubChem CID175750722
Molecular FormulaC19H20ClN7O5
Molecular Weight461.87 g/mol
Exact Mass461.12
IUPAC Name7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide
SMILESCOc1ncc(COC(C)CNC(=O)c2cnn3c4c(c(Cl)nc23)CCN4)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClN7O5/c1-10(32-9-11-5-14(27(29)30)19(31-2)23-7-11)6-22-18(28)13-8-24-26-16-12(3-4-21-16)15(20)25-17(13)26/h5,7-8,10,21H,3-4,6,9H2,1-2H3,(H,22,28)
InChIKeyKLBPAAUYZGMNCN-UHFFFAOYSA-N
XLogP2.00
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
CID 163387885
2-chloro-N-(2-ethoxypropyl)-5-nitropyridine-4-carboxamide
CID 113251137
CID 88875877
CID 88875877
tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 163387872
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
tert-butyl N-[5-chloro-3-[1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 155103062
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
tert-butyl N-[3-[[(2R)-1-[(3-bromo-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 164786194
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46679770

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The IUPAC name of 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide (CID 175750722) is 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is COc1ncc(COC(C)CNC(=O)c2cnn3c4c(c(Cl)nc23)CCN4)cc1[N+](=O)[O-].
What is the InChIKey of 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
The InChIKey is KLBPAAUYZGMNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O5/c1-10(32-9-11-5-14(27(29)30)19(31-2)23-7-11)6-22-18(28)13-8-24-26-16-12(3-4-21-16)15(20)25-17(13)26/h5,7-8,10,21H,3-4,6,9H2,1-2H3,(H,22,28).
What are the key properties of 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide?
7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide has a molecular weight of 461.87 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[(6-methoxy-5-nitro-3-pyridinyl)methoxy]propyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxamide is sourced from PubChem (CID 175750722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).