2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide

C25H37N3O2 — CID 16718142

IUPAC2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide
SMILESCC(C)=CCCN1C[C@@H]2C(NCNC(=O)C(O)(c3ccccc3)C3CCCC3)[C@@H]2C1
InChIInChI=1S/C25H37N3O2/c1-18(2)9-8-14-28-15-21-22(16-28)23(21)26-17-27-24(29)25(30,20-12-6-7-13-20)19-10-4-3-5-11-19/h3-5,9-11,20-23,26,30H,6-8,12-17H2,1-2H3,(H,27,29)/t21-,22+,23?,25?
InChIKeyZDQIBUJAUXXMSG-PMLGBOFDSA-N
MW411.59 g/mol
LogP3.01
Rot. Bonds9

About 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide

2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide (PubChem CID 16718142) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide
PubChem CID16718142
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide
SMILESCC(C)=CCCN1C[C@@H]2C(NCNC(=O)C(O)(c3ccccc3)C3CCCC3)[C@@H]2C1
InChIInChI=1S/C25H37N3O2/c1-18(2)9-8-14-28-15-21-22(16-28)23(21)26-17-27-24(29)25(30,20-12-6-7-13-20)19-10-4-3-5-11-19/h3-5,9-11,20-23,26,30H,6-8,12-17H2,1-2H3,(H,27,29)/t21-,22+,23?,25?
InChIKeyZDQIBUJAUXXMSG-PMLGBOFDSA-N
XLogP3.01
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide
CID 16717926
(2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 16718276
2-cyclohexyl-2-hydroxy-N-[[3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 10430882
(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11653500
(E)-but-2-enedioic acid;2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
CID 18922159
N-(3-butyl-3-azabicyclo[3.1.0]hexan-6-yl)-2-cyclohexyl-2-hydroxy-2-phenylacetamide
CID 10067773
2-cyclopentyl-N-[(1R,5S)-3-heptyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-hydroxy-2-phenylacetamide
CID 10476022
2-cyclopentyl-2-hydroxy-N-[(5R)-3-(2-phenoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-phenylacetamide
CID 68901547
2-cyclopentyl-2-hydroxy-N-[3-(2-phenoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-phenylacetamide
CID 68901545
(2S)-2-cyclopentyl-2-hydroxy-2-phenyl-N-[(1S,5R)-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 91930079
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775
2-cyclopentyl-2-hydroxy-N-[3-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-phenylacetamide
CID 69028279

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide?
The IUPAC name of 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide (CID 16718142) is 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide.
What is the SMILES notation for 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide?
The canonical SMILES for 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide is CC(C)=CCCN1C[C@@H]2C(NCNC(=O)C(O)(c3ccccc3)C3CCCC3)[C@@H]2C1.
What is the InChIKey of 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide?
The InChIKey is ZDQIBUJAUXXMSG-PMLGBOFDSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-18(2)9-8-14-28-15-21-22(16-28)23(21)26-17-27-24(29)25(30,20-12-6-7-13-20)19-10-4-3-5-11-19/h3-5,9-11,20-23,26,30H,6-8,12-17H2,1-2H3,(H,27,29)/t21-,22+,23?,25?.
What are the key properties of 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide?
2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide has a molecular weight of 411.59 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide is sourced from PubChem (CID 16718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).