(1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H25N3O2 — CID 148764336

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC4CC(O)(C1)C2(C4)C3
InChIInChI=1S/C19H25N3O2/c20-8-13-2-12-3-14(12)22(13)16(23)15(21)17-4-10-1-11-6-18(17,5-10)19(24,7-11)9-17/h10-15,24H,1-7,9,21H2/t10?,11?,12-,13+,14+,15-,17?,18?,19?/m1/s1
InChIKeyOHECHUITPUWHTR-DLQRSCJDSA-N
MW327.43 g/mol
LogP1.16
Rot. Bonds2

About (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 148764336) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID148764336
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC4CC(O)(C1)C2(C4)C3
InChIInChI=1S/C19H25N3O2/c20-8-13-2-12-3-14(12)22(13)16(23)15(21)17-4-10-1-11-6-18(17,5-10)19(24,7-11)9-17/h10-15,24H,1-7,9,21H2/t10?,11?,12-,13+,14+,15-,17?,18?,19?/m1/s1
InChIKeyOHECHUITPUWHTR-DLQRSCJDSA-N
XLogP1.16
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 148764336) is (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC4CC(O)(C1)C2(C4)C3.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is OHECHUITPUWHTR-DLQRSCJDSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-8-13-2-12-3-14(12)22(13)16(23)15(21)17-4-10-1-11-6-18(17,5-10)19(24,7-11)9-17/h10-15,24H,1-7,9,21H2/t10?,11?,12-,13+,14+,15-,17?,18?,19?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(5-hydroxy-3-tetracyclo[5.3.1.03,9.05,9]undecanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 148764336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).