oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

C22H26N6O5 — CID 155029143

IUPACoxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC1COC1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C22H26N6O5/c1-31-22(30)25-12-6-7-14-17(8-12)26-16(21(29)33-13-10-32-11-13)5-3-2-4-15(24)20-27-18(9-23)19(14)28-20/h6-8,13,15-16,26H,2-5,10-11,24H2,1H3,(H,25,30)(H,27,28)/t15-,16+/m0/s1
InChIKeyDBYGBBRKHCCDIC-JKSUJKDBSA-N
MW454.49 g/mol
LogP2.42
Rot. Bonds3

About oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (PubChem CID 155029143) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
PubChem CID155029143
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Nameoxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC1COC1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C22H26N6O5/c1-31-22(30)25-12-6-7-14-17(8-12)26-16(21(29)33-13-10-32-11-13)5-3-2-4-15(24)20-27-18(9-23)19(14)28-20/h6-8,13,15-16,26H,2-5,10-11,24H2,1H3,(H,25,30)(H,27,28)/t15-,16+/m0/s1
InChIKeyDBYGBBRKHCCDIC-JKSUJKDBSA-N
XLogP2.42
TPSA164.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
The IUPAC name of oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (CID 155029143) is oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.
What is the SMILES notation for oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
The canonical SMILES for oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC1COC1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1.
What is the InChIKey of oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
The InChIKey is DBYGBBRKHCCDIC-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-31-22(30)25-12-6-7-14-17(8-12)26-16(21(29)33-13-10-32-11-13)5-3-2-4-15(24)20-27-18(9-23)19(14)28-20/h6-8,13,15-16,26H,2-5,10-11,24H2,1H3,(H,25,30)(H,27,28)/t15-,16+/m0/s1.
What are the key properties of oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?
oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is sourced from PubChem (CID 155029143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).