ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate

C22H26N4O2 — CID 142445826

IUPACethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
SMILESCC.[H]/N=C/c1c(N)ccc2nc(-c3cc[nH]c3C(=O)OC)c3c(c12)CCCC3
InChIInChI=1S/C20H20N4O2.C2H6/c1-26-20(25)19-13(8-9-23-19)18-12-5-3-2-4-11(12)17-14(10-21)15(22)6-7-16(17)24-18;1-2/h6-10,21,23H,2-5,22H2,1H3;1-2H3/b21-10+;
InChIKeyAWQZIIBLMXAPFO-FYEZMLSJSA-N
MW378.48 g/mol
LogP4.50
Rot. Bonds3

About ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate

ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate (PubChem CID 142445826) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
PubChem CID142445826
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Nameethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
SMILESCC.[H]/N=C/c1c(N)ccc2nc(-c3cc[nH]c3C(=O)OC)c3c(c12)CCCC3
InChIInChI=1S/C20H20N4O2.C2H6/c1-26-20(25)19-13(8-9-23-19)18-12-5-3-2-4-11(12)17-14(10-21)15(22)6-7-16(17)24-18;1-2/h6-10,21,23H,2-5,22H2,1H3;1-2H3/b21-10+;
InChIKeyAWQZIIBLMXAPFO-FYEZMLSJSA-N
XLogP4.50
TPSA104.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445238
5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine
CID 162488879
1-methanimidoyl-6-[4-(methylamino)piperidin-1-yl]-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445734
2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
CID 142445744
6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 174084884
4-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-9-methanimidoyl-2,3-dihydro-1H-cyclopenta[c]quinolin-8-amine
CID 174085157
2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide
CID 142445921
4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen
CID 170610536
9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
CID 170223225
5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
CID 174116549
6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445706
ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 144811318

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate (CID 142445826) is ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate is CC.[H]/N=C/c1c(N)ccc2nc(-c3cc[nH]c3C(=O)OC)c3c(c12)CCCC3.
What is the InChIKey of ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is AWQZIIBLMXAPFO-FYEZMLSJSA-N. The full InChI is InChI=1S/C20H20N4O2.C2H6/c1-26-20(25)19-13(8-9-23-19)18-12-5-3-2-4-11(12)17-14(10-21)15(22)6-7-16(17)24-18;1-2/h6-10,21,23H,2-5,22H2,1H3;1-2H3/b21-10+;.
What are the key properties of ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate?
ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142445826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).