methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate

C16H17N5O2 — CID 168548366

IUPACmethyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)CNCCN2
InChIInChI=1S/C16H17N5O2/c1-23-16(22)15-14(18)11(7-17)9-21(15)12-2-3-13-10(6-12)8-19-4-5-20-13/h2-3,6,9,19-20H,4-5,8,18H2,1H3
InChIKeyDJBVIBJKIXDEDZ-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.23
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate (PubChem CID 168548366) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate
PubChem CID168548366
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Namemethyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)CNCCN2
InChIInChI=1S/C16H17N5O2/c1-23-16(22)15-14(18)11(7-17)9-21(15)12-2-3-13-10(6-12)8-19-4-5-20-13/h2-3,6,9,19-20H,4-5,8,18H2,1H3
InChIKeyDJBVIBJKIXDEDZ-UHFFFAOYSA-N
XLogP1.23
TPSA105.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-6-yl)pyrrole-2-carboxylate
CID 168550424
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
CID 168549861
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)pyrrole-2-carboxylate
CID 168546115

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate (CID 168548366) is methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)CNCCN2.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate?
The InChIKey is DJBVIBJKIXDEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-16(22)15-14(18)11(7-17)9-21(15)12-2-3-13-10(6-12)8-19-4-5-20-13/h2-3,6,9,19-20H,4-5,8,18H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).