propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C27H31N3O5 — CID 118080715

IUPACpropan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3ccc(C(=O)N4CC(O)C4)cc3)cc21
InChIInChI=1S/C27H31N3O5/c1-16(2)35-27(34)29-13-17(3)30(26(33)20-8-9-20)23-11-10-21(12-24(23)29)18-4-6-19(7-5-18)25(32)28-14-22(31)15-28/h4-7,10-12,16-17,20,22,31H,8-9,13-15H2,1-3H3/t17-/m0/s1
InChIKeyPVOQDEZILPVWHJ-KRWDZBQOSA-N
MW477.56 g/mol
LogP3.67
Rot. Bonds4

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080715) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080715
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3ccc(C(=O)N4CC(O)C4)cc3)cc21
InChIInChI=1S/C27H31N3O5/c1-16(2)35-27(34)29-13-17(3)30(26(33)20-8-9-20)23-11-10-21(12-24(23)29)18-4-6-19(7-5-18)25(32)28-14-22(31)15-28/h4-7,10-12,16-17,20,22,31H,8-9,13-15H2,1-3H3/t17-/m0/s1
InChIKeyPVOQDEZILPVWHJ-KRWDZBQOSA-N
XLogP3.67
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080715) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(-c3ccc(C(=O)N4CC(O)C4)cc3)cc21.
What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is PVOQDEZILPVWHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16(2)35-27(34)29-13-17(3)30(26(33)20-8-9-20)23-11-10-21(12-24(23)29)18-4-6-19(7-5-18)25(32)28-14-22(31)15-28/h4-7,10-12,16-17,20,22,31H,8-9,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).