4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H27N3O4 — CID 5112038

IUPAC4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H27N3O4/c1-14-7-8-27-21(9-14)29-25(31)22-15(2)28-17-11-26(3,4)12-18(30)24(17)23(22)16-5-6-19-20(10-16)33-13-32-19/h5-10,23,28H,11-13H2,1-4H3,(H,27,29,31)
InChIKeyMMYIHWJFFGRXQM-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.36
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 5112038) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID5112038
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H27N3O4/c1-14-7-8-27-21(9-14)29-25(31)22-15(2)28-17-11-26(3,4)12-18(30)24(17)23(22)16-5-6-19-20(10-16)33-13-32-19/h5-10,23,28H,11-13H2,1-4H3,(H,27,29,31)
InChIKeyMMYIHWJFFGRXQM-UHFFFAOYSA-N
XLogP4.36
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 5112038) is 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is MMYIHWJFFGRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-14-7-8-27-21(9-14)29-25(31)22-15(2)28-17-11-26(3,4)12-18(30)24(17)23(22)16-5-6-19-20(10-16)33-13-32-19/h5-10,23,28H,11-13H2,1-4H3,(H,27,29,31).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 5112038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).