propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C34H49N5O4 — CID 146226587

IUPACpropan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3cnn(CC4(C5CCCCCCC5)C(C)NOC4C)c3)cc21
InChIInChI=1S/C34H49N5O4/c1-22(2)42-33(41)38-19-23(3)39(32(40)26-13-14-26)30-16-15-27(17-31(30)38)28-18-35-37(20-28)21-34(24(4)36-43-25(34)5)29-11-9-7-6-8-10-12-29/h15-18,20,22-26,29,36H,6-14,19,21H2,1-5H3/t23-,24?,25?,34?/m0/s1
InChIKeyNOOSDZKEESMHDS-AKARJZOTSA-N
MW591.80 g/mol
LogP6.71
Rot. Bonds6

About propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146226587) has the molecular formula C34H49N5O4 and a molecular weight of 591.80 g/mol. Its IUPAC name is propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146226587
Molecular FormulaC34H49N5O4
Molecular Weight591.80 g/mol
Exact Mass591.38
IUPAC Namepropan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3cnn(CC4(C5CCCCCCC5)C(C)NOC4C)c3)cc21
InChIInChI=1S/C34H49N5O4/c1-22(2)42-33(41)38-19-23(3)39(32(40)26-13-14-26)30-16-15-27(17-31(30)38)28-18-35-37(20-28)21-34(24(4)36-43-25(34)5)29-11-9-7-6-8-10-12-29/h15-18,20,22-26,29,36H,6-14,19,21H2,1-5H3/t23-,24?,25?,34?/m0/s1
InChIKeyNOOSDZKEESMHDS-AKARJZOTSA-N
XLogP6.71
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 146226587) is propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3cnn(CC4(C5CCCCCCC5)C(C)NOC4C)c3)cc21.
What is the InChIKey of propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is NOOSDZKEESMHDS-AKARJZOTSA-N. The full InChI is InChI=1S/C34H49N5O4/c1-22(2)42-33(41)38-19-23(3)39(32(40)26-13-14-26)30-16-15-27(17-31(30)38)28-18-35-37(20-28)21-34(24(4)36-43-25(34)5)29-11-9-7-6-8-10-12-29/h15-18,20,22-26,29,36H,6-14,19,21H2,1-5H3/t23-,24?,25?,34?/m0/s1.
What are the key properties of propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 591.80 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146226587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).