(6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide

C14H21N3O4 — CID 100740532

IUPAC(6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide
SMILESCOC(CNC(=O)[C@H]1CCc2nn(C)c(=O)cc2C1)OC
InChIInChI=1S/C14H21N3O4/c1-17-12(18)7-10-6-9(4-5-11(10)16-17)14(19)15-8-13(20-2)21-3/h7,9,13H,4-6,8H2,1-3H3,(H,15,19)/t9-/m0/s1
InChIKeyJSKDNOHJPXGJFC-VIFPVBQESA-N
MW295.34 g/mol
LogP-0.38
Rot. Bonds5

About (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide

(6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide (PubChem CID 100740532) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide
PubChem CID100740532
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide
SMILESCOC(CNC(=O)[C@H]1CCc2nn(C)c(=O)cc2C1)OC
InChIInChI=1S/C14H21N3O4/c1-17-12(18)7-10-6-9(4-5-11(10)16-17)14(19)15-8-13(20-2)21-3/h7,9,13H,4-6,8H2,1-3H3,(H,15,19)/t9-/m0/s1
InChIKeyJSKDNOHJPXGJFC-VIFPVBQESA-N
XLogP-0.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide?
The IUPAC name of (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide (CID 100740532) is (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide.
What is the SMILES notation for (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide?
The canonical SMILES for (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide is COC(CNC(=O)[C@H]1CCc2nn(C)c(=O)cc2C1)OC.
What is the InChIKey of (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide?
The InChIKey is JSKDNOHJPXGJFC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O4/c1-17-12(18)7-10-6-9(4-5-11(10)16-17)14(19)15-8-13(20-2)21-3/h7,9,13H,4-6,8H2,1-3H3,(H,15,19)/t9-/m0/s1.
What are the key properties of (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide?
(6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide has a molecular weight of 295.34 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2,2-dimethoxyethyl)-2-methyl-3-oxo-5,6,7,8-tetrahydrocinnoline-6-carboxamide is sourced from PubChem (CID 100740532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).