5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one

C20H27N3O3 — CID 155437896

IUPAC5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one
SMILESNc1cc2c(cc1N1C[C@@H]3C[C@H]1CO3)C(=O)N(C1CCC(CO)CC1)C2
InChIInChI=1S/C20H27N3O3/c21-18-5-13-8-23(14-3-1-12(10-24)2-4-14)20(25)17(13)7-19(18)22-9-16-6-15(22)11-26-16/h5,7,12,14-16,24H,1-4,6,8-11,21H2/t12?,14?,15-,16-/m0/s1
InChIKeyACKMDGLXTUCQSY-UAOKOLBASA-N
MW357.45 g/mol
LogP1.75
Rot. Bonds3

About 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one

5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one (PubChem CID 155437896) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one
PubChem CID155437896
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one
SMILESNc1cc2c(cc1N1C[C@@H]3C[C@H]1CO3)C(=O)N(C1CCC(CO)CC1)C2
InChIInChI=1S/C20H27N3O3/c21-18-5-13-8-23(14-3-1-12(10-24)2-4-14)20(25)17(13)7-19(18)22-9-16-6-15(22)11-26-16/h5,7,12,14-16,24H,1-4,6,8-11,21H2/t12?,14?,15-,16-/m0/s1
InChIKeyACKMDGLXTUCQSY-UAOKOLBASA-N
XLogP1.75
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one?
The IUPAC name of 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one (CID 155437896) is 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one is Nc1cc2c(cc1N1C[C@@H]3C[C@H]1CO3)C(=O)N(C1CCC(CO)CC1)C2.
What is the InChIKey of 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one?
The InChIKey is ACKMDGLXTUCQSY-UAOKOLBASA-N. The full InChI is InChI=1S/C20H27N3O3/c21-18-5-13-8-23(14-3-1-12(10-24)2-4-14)20(25)17(13)7-19(18)22-9-16-6-15(22)11-26-16/h5,7,12,14-16,24H,1-4,6,8-11,21H2/t12?,14?,15-,16-/m0/s1.
What are the key properties of 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one?
5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one has a molecular weight of 357.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(hydroxymethyl)cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 155437896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).