(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H29N3O2 — CID 70812237

IUPAC(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1(O)CC2CC(C1)CC(C)(C(N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2
InChIInChI=1S/C19H29N3O2/c1-18(6-11-3-12(7-18)9-19(2,24)8-11)16(21)17(23)22-14(10-20)4-13-5-15(13)22/h11-16,24H,3-9,21H2,1-2H3/t11?,12?,13-,14+,15+,16?,18?,19?/m1/s1
InChIKeyVCVRVUOZRUULIA-RXNARXHBSA-N
MW331.46 g/mol
LogP1.79
Rot. Bonds2

About (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70812237) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70812237
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1(O)CC2CC(C1)CC(C)(C(N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2
InChIInChI=1S/C19H29N3O2/c1-18(6-11-3-12(7-18)9-19(2,24)8-11)16(21)17(23)22-14(10-20)4-13-5-15(13)22/h11-16,24H,3-9,21H2,1-2H3/t11?,12?,13-,14+,15+,16?,18?,19?/m1/s1
InChIKeyVCVRVUOZRUULIA-RXNARXHBSA-N
XLogP1.79
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-fluoro-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11419021
(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
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 91758768
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid
CID 174784163
2-[2-amino-2-(3-hydroxy-1-tricyclo[3.1.1.03,6]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 144800733
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70812237) is (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC1(O)CC2CC(C1)CC(C)(C(N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.
What is the InChIKey of (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is VCVRVUOZRUULIA-RXNARXHBSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(6-11-3-12(7-18)9-19(2,24)8-11)16(21)17(23)22-14(10-20)4-13-5-15(13)22/h11-16,24H,3-9,21H2,1-2H3/t11?,12?,13-,14+,15+,16?,18?,19?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 331.46 g/mol, XLogP of 1.79, 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-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70812237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).