[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid

C20H25N5O6 — CID 174241948

IUPAC[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C(N)=O)N(C(=O)C(CC3CC3)N(C)C(=O)O)C1)O2
InChIInChI=1S/C20H25N5O6/c1-10-3-6-14-16(22-10)23-18(28)20(31-14)8-13(15(21)26)25(9-20)17(27)12(7-11-4-5-11)24(2)19(29)30/h3,6,11-13H,4-5,7-9H2,1-2H3,(H2,21,26)(H,29,30)(H,22,23,28)/t12?,13-,20+/m0/s1
InChIKeyMRTWROZCEBJQDE-RMBSTPDVSA-N
MW431.45 g/mol
LogP0.32
Rot. Bonds5

About [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid

[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 174241948) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID174241948
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C(N)=O)N(C(=O)C(CC3CC3)N(C)C(=O)O)C1)O2
InChIInChI=1S/C20H25N5O6/c1-10-3-6-14-16(22-10)23-18(28)20(31-14)8-13(15(21)26)25(9-20)17(27)12(7-11-4-5-11)24(2)19(29)30/h3,6,11-13H,4-5,7-9H2,1-2H3,(H2,21,26)(H,29,30)(H,22,23,28)/t12?,13-,20+/m0/s1
InChIKeyMRTWROZCEBJQDE-RMBSTPDVSA-N
XLogP0.32
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid (CID 174241948) is [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid is Cc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C(N)=O)N(C(=O)C(CC3CC3)N(C)C(=O)O)C1)O2.
What is the InChIKey of [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is MRTWROZCEBJQDE-RMBSTPDVSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-10-3-6-14-16(22-10)23-18(28)20(31-14)8-13(15(21)26)25(9-20)17(27)12(7-11-4-5-11)24(2)19(29)30/h3,6,11-13H,4-5,7-9H2,1-2H3,(H2,21,26)(H,29,30)(H,22,23,28)/t12?,13-,20+/m0/s1.
What are the key properties of [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 431.45 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174241948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).