4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

C37H44N14O12 — CID 158870076

IUPAC4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
SMILESCOc1nc(C)c(C)nc1N(C)C(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.COc1nc(C)c(C)nc1NC(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H23N7O6.C18H21N7O6/c1-12-13(2)21-18(32-4)17(20-12)22(3)19(27)24-7-5-23(6-8-24)14-9-15(25(28)29)11-16(10-14)26(30)31;1-11-12(2)20-17(31-3)16(19-11)21-18(26)23-6-4-22(5-7-23)13-8-14(24(27)28)10-15(9-13)25(29)30/h9-11H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3,(H,19,21,26)
InChIKeyJBSSGOOSVMSRCH-UHFFFAOYSA-N
MW876.84 g/mol
LogP4.57
Rot. Bonds10

About 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide (PubChem CID 158870076) has the molecular formula C37H44N14O12 and a molecular weight of 876.84 g/mol. Its IUPAC name is 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
PubChem CID158870076
Molecular FormulaC37H44N14O12
Molecular Weight876.84 g/mol
Exact Mass876.33
IUPAC Name4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
SMILESCOc1nc(C)c(C)nc1N(C)C(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.COc1nc(C)c(C)nc1NC(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H23N7O6.C18H21N7O6/c1-12-13(2)21-18(32-4)17(20-12)22(3)19(27)24-7-5-23(6-8-24)14-9-15(25(28)29)11-16(10-14)26(30)31;1-11-12(2)20-17(31-3)16(19-11)21-18(26)23-6-4-22(5-7-23)13-8-14(24(27)28)10-15(9-13)25(29)30/h9-11H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3,(H,19,21,26)
InChIKeyJBSSGOOSVMSRCH-UHFFFAOYSA-N
XLogP4.57
TPSA304.95 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.84
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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

4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
CID 86588089
4-(3,5-dimethoxyphenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
CID 54154885
4-(3,5-dimethoxyphenyl)-N-(3-methoxy-6-methylquinoxalin-2-yl)piperazine-1-carboxamide
CID 69244400
4-(3,5-dimethoxyphenyl)-N-(3,7-dimethoxyquinoxalin-2-yl)piperazine-1-carboxamide
CID 69243350
4-(3,5-dichlorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 67667638
4-(3,5-difluorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663055
N-(6-chloro-3-methoxyfuro[2,3-b]pyrazin-2-yl)-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 138539557
N-(3-methoxy-6,7-dimethylquinoxalin-2-yl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 69244859
[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium
CID 23446318
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
N-(6-fluoro-3-methoxyquinoxalin-2-yl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 69243276
4-(3,5-dimethylphenyl)-N-[5-(2-hydroxypropan-2-yl)-2-methoxy-6-methyl-3-pyridinyl]piperazine-1-carboxamide
CID 19357004

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide (CID 158870076) is 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide is COc1nc(C)c(C)nc1N(C)C(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.COc1nc(C)c(C)nc1NC(=O)N1CCN(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide?
The InChIKey is JBSSGOOSVMSRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O6.C18H21N7O6/c1-12-13(2)21-18(32-4)17(20-12)22(3)19(27)24-7-5-23(6-8-24)14-9-15(25(28)29)11-16(10-14)26(30)31;1-11-12(2)20-17(31-3)16(19-11)21-18(26)23-6-4-22(5-7-23)13-8-14(24(27)28)10-15(9-13)25(29)30/h9-11H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3,(H,19,21,26).
What are the key properties of 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide?
4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide has a molecular weight of 876.84 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 158870076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).