[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate

C21H23N3O5 — CID 126686112

IUPAC[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate
SMILESNC1[C@H]2CN(c3ccc4c(c3)CCCCc3c-4[nH]c(=O)c(OC(=O)O)c3O)C[C@@H]12
InChIInChI=1S/C21H23N3O5/c22-16-14-8-24(9-15(14)16)11-5-6-12-10(7-11)3-1-2-4-13-17(12)23-20(26)19(18(13)25)29-21(27)28/h5-7,14-16H,1-4,8-9,22H2,(H,27,28)(H2,23,25,26)/t14-,15+,16?
InChIKeyKMSACMXFRCWNCX-XYPWUTKMSA-N
MW397.43 g/mol
LogP2.08
Rot. Bonds2

About [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate

[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate (PubChem CID 126686112) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate
PubChem CID126686112
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate
SMILESNC1[C@H]2CN(c3ccc4c(c3)CCCCc3c-4[nH]c(=O)c(OC(=O)O)c3O)C[C@@H]12
InChIInChI=1S/C21H23N3O5/c22-16-14-8-24(9-15(14)16)11-5-6-12-10(7-11)3-1-2-4-13-17(12)23-20(26)19(18(13)25)29-21(27)28/h5-7,14-16H,1-4,8-9,22H2,(H,27,28)(H2,23,25,26)/t14-,15+,16?
InChIKeyKMSACMXFRCWNCX-XYPWUTKMSA-N
XLogP2.08
TPSA128.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate?
The IUPAC name of [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate (CID 126686112) is [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate.
What is the SMILES notation for [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate?
The canonical SMILES for [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate is NC1[C@H]2CN(c3ccc4c(c3)CCCCc3c-4[nH]c(=O)c(OC(=O)O)c3O)C[C@@H]12.
What is the InChIKey of [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate?
The InChIKey is KMSACMXFRCWNCX-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H23N3O5/c22-16-14-8-24(9-15(14)16)11-5-6-12-10(7-11)3-1-2-4-13-17(12)23-20(26)19(18(13)25)29-21(27)28/h5-7,14-16H,1-4,8-9,22H2,(H,27,28)(H2,23,25,26)/t14-,15+,16?.
What are the key properties of [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate?
[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate has a molecular weight of 397.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate is sourced from PubChem (CID 126686112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).