(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C22H34N4O — CID 25231865

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2CC1CCCCC1
InChIInChI=1S/C22H34N4O/c23-12-19-8-15-11-20(15)26(19)22(27)21(24)16-9-17-6-7-18(10-16)25(17)13-14-4-2-1-3-5-14/h14-21H,1-11,13,24H2/t15-,16?,17?,18?,19+,20+,21+/m1/s1
InChIKeyIURDFRVSCNLJJN-KVYFKZIHSA-N
MW370.54 g/mol
LogP2.65
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 25231865) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID25231865
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2CC1CCCCC1
InChIInChI=1S/C22H34N4O/c23-12-19-8-15-11-20(15)26(19)22(27)21(24)16-9-17-6-7-18(10-16)25(17)13-14-4-2-1-3-5-14/h14-21H,1-11,13,24H2/t15-,16?,17?,18?,19+,20+,21+/m1/s1
InChIKeyIURDFRVSCNLJJN-KVYFKZIHSA-N
XLogP2.65
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]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-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 25231865) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]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)C1CC2CCC(C1)N2CC1CCCCC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is IURDFRVSCNLJJN-KVYFKZIHSA-N. The full InChI is InChI=1S/C22H34N4O/c23-12-19-8-15-11-20(15)26(19)22(27)21(24)16-9-17-6-7-18(10-16)25(17)13-14-4-2-1-3-5-14/h14-21H,1-11,13,24H2/t15-,16?,17?,18?,19+,20+,21+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 370.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 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-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 25231865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).