1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid

C26H28N2O5 — CID 87223471

IUPAC1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C26H28N2O5/c1-15-19(17-7-5-16(6-8-17)14-27-25(32)33-26(2,3)4)11-12-28-22(15)20(18-9-10-18)13-21(23(28)29)24(30)31/h5-8,11-13,18H,9-10,14H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyJVCGCZQAVHDZGS-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.88
Rot. Bonds5

About 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 87223471) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID87223471
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C26H28N2O5/c1-15-19(17-7-5-16(6-8-17)14-27-25(32)33-26(2,3)4)11-12-28-22(15)20(18-9-10-18)13-21(23(28)29)24(30)31/h5-8,11-13,18H,9-10,14H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyJVCGCZQAVHDZGS-UHFFFAOYSA-N
XLogP4.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid (CID 87223471) is 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is JVCGCZQAVHDZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15-19(17-7-5-16(6-8-17)14-27-25(32)33-26(2,3)4)11-12-28-22(15)20(18-9-10-18)13-21(23(28)29)24(30)31/h5-8,11-13,18H,9-10,14H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 87223471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).