CID 158419046

C20H29BN3O4 — CID 158419046

IUPAC—
SMILESCOC12CC3CC(C1)CC([C@H](N[B]C=O)C(=O)N1C4C[C@H]4C[C@H]1C(N)=O)(C3)C2
InChIInChI=1S/C20H29BN3O4/c1-28-20-7-11-2-12(8-20)6-19(5-11,9-20)16(23-21-10-25)18(27)24-14-3-13(14)4-15(24)17(22)26/h10-16,23H,2-9H2,1H3,(H2,22,26)/t11?,12?,13-,14?,15-,16+,19?,20?/m0/s1
InChIKeyIJYMYOMCJQIBGI-NCSKGSJWSA-N
MW386.28 g/mol
LogP0.21
Rot. Bonds7

About CID 158419046

CID 158419046 (PubChem CID 158419046) has the molecular formula C20H29BN3O4 and a molecular weight of 386.28 g/mol.

Molecular Properties

Compound NameCID 158419046
PubChem CID158419046
Molecular FormulaC20H29BN3O4
Molecular Weight386.28 g/mol
Exact Mass386.23
IUPAC Name—
SMILESCOC12CC3CC(C1)CC([C@H](N[B]C=O)C(=O)N1C4C[C@H]4C[C@H]1C(N)=O)(C3)C2
InChIInChI=1S/C20H29BN3O4/c1-28-20-7-11-2-12(8-20)6-19(5-11,9-20)16(23-21-10-25)18(27)24-14-3-13(14)4-15(24)17(22)26/h10-16,23H,2-9H2,1H3,(H2,22,26)/t11?,12?,13-,14?,15-,16+,19?,20?/m0/s1
InChIKeyIJYMYOMCJQIBGI-NCSKGSJWSA-N
XLogP0.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone
CID 11300763
(2S)-2-amino-1-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone
CID 11392988
(2S)-2-amino-1-[(1R,5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone
CID 44433959
1,1-Dimethylethyl N-[(1S)-2-[(1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamate
CID 56604920
Saxagliptin Impurity 64
CID 177829042
2-Amino-1-(2-azabicyclo[3.1.0]hexan-2-yl)-2-(3-hydroxy-1-adamantyl)ethanone
CID 22250559
tert-butyl N-[2-[(1S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 57932308
CID 58474285
CID 58474285
(2S)-2-amino-1-[(5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-1-adamantyl)ethanone
CID 58594268
(2S)-2-amino-1-[(5R)-2-azabicyclo[3.1.0]hexan-2-yl]-2-(3-hydroxy-5,7-dimethyl-1-adamantyl)ethanone
CID 58594271
tert-butyl N-[2-[(1S,3S,5S)-3-acetyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 58601354
tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 58861020

Frequently Asked Questions

What is the IUPAC name of CID 158419046?
The IUPAC name of CID 158419046 (CID 158419046) is not available.
What is the SMILES notation for CID 158419046?
The canonical SMILES for CID 158419046 is COC12CC3CC(C1)CC([C@H](N[B]C=O)C(=O)N1C4C[C@H]4C[C@H]1C(N)=O)(C3)C2.
What is the InChIKey of CID 158419046?
The InChIKey is IJYMYOMCJQIBGI-NCSKGSJWSA-N. The full InChI is InChI=1S/C20H29BN3O4/c1-28-20-7-11-2-12(8-20)6-19(5-11,9-20)16(23-21-10-25)18(27)24-14-3-13(14)4-15(24)17(22)26/h10-16,23H,2-9H2,1H3,(H2,22,26)/t11?,12?,13-,14?,15-,16+,19?,20?/m0/s1.
What are the key properties of CID 158419046?
CID 158419046 has a molecular weight of 386.28 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158419046 is sourced from PubChem (CID 158419046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).