1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide

C18H21N6O3+ — CID 101248914

IUPAC1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide
SMILESCc1c2[nH]c3ccccc3c2cc(C(=O)NCCNC(=O)N(C)N=O)[n+]1C
InChIInChI=1S/C18H20N6O3/c1-11-16-13(12-6-4-5-7-14(12)21-16)10-15(23(11)2)17(25)19-8-9-20-18(26)24(3)22-27/h4-7,10H,8-9H2,1-3H3,(H2,19,20,25,26)/p+1
InChIKeyJGOIGFGFNGDDJP-UHFFFAOYSA-O
MW369.41 g/mol
LogP1.51
Rot. Bonds5

About 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide

1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide (PubChem CID 101248914) has the molecular formula C18H21N6O3+ and a molecular weight of 369.41 g/mol. Its IUPAC name is 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide.

Molecular Properties

Compound Name1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide
PubChem CID101248914
Molecular FormulaC18H21N6O3+
Molecular Weight369.41 g/mol
Exact Mass369.17
IUPAC Name1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide
SMILESCc1c2[nH]c3ccccc3c2cc(C(=O)NCCNC(=O)N(C)N=O)[n+]1C
InChIInChI=1S/C18H20N6O3/c1-11-16-13(12-6-4-5-7-14(12)21-16)10-15(23(11)2)17(25)19-8-9-20-18(26)24(3)22-27/h4-7,10H,8-9H2,1-3H3,(H2,19,20,25,26)/p+1
InChIKeyJGOIGFGFNGDDJP-UHFFFAOYSA-O
XLogP1.51
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide?
The IUPAC name of 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide (CID 101248914) is 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide.
What is the SMILES notation for 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide?
The canonical SMILES for 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide is Cc1c2[nH]c3ccccc3c2cc(C(=O)NCCNC(=O)N(C)N=O)[n+]1C.
What is the InChIKey of 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide?
The InChIKey is JGOIGFGFNGDDJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N6O3/c1-11-16-13(12-6-4-5-7-14(12)21-16)10-15(23(11)2)17(25)19-8-9-20-18(26)24(3)22-27/h4-7,10H,8-9H2,1-3H3,(H2,19,20,25,26)/p+1.
What are the key properties of 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide?
1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide has a molecular weight of 369.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-N-[2-[[methyl(nitroso)carbamoyl]amino]ethyl]-9H-pyrido[3,4-b]indol-2-ium-3-carboxamide is sourced from PubChem (CID 101248914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).