(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol

C21H26N2O2 — CID 87680937

IUPAC(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@@H](c2ccc3ccccc3c2)CC2CC(O)[C@H]1N2
InChIInChI=1S/C21H26N2O2/c1-3-18(23-25-2)20-17(11-16-12-19(24)21(20)22-16)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-17,19-22,24H,3,11-12H2,1-2H3/t16?,17-,19?,20-,21-/m1/s1
InChIKeyBQTUPTMEKNCEKE-GIUKPSESSA-N
MW338.45 g/mol
LogP3.45
Rot. Bonds4

About (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol

(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol (PubChem CID 87680937) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol
PubChem CID87680937
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@@H](c2ccc3ccccc3c2)CC2CC(O)[C@H]1N2
InChIInChI=1S/C21H26N2O2/c1-3-18(23-25-2)20-17(11-16-12-19(24)21(20)22-16)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-17,19-22,24H,3,11-12H2,1-2H3/t16?,17-,19?,20-,21-/m1/s1
InChIKeyBQTUPTMEKNCEKE-GIUKPSESSA-N
XLogP3.45
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol (CID 87680937) is (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol is CCC(=NOC)[C@H]1[C@@H](c2ccc3ccccc3c2)CC2CC(O)[C@H]1N2.
What is the InChIKey of (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol?
The InChIKey is BQTUPTMEKNCEKE-GIUKPSESSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-18(23-25-2)20-17(11-16-12-19(24)21(20)22-16)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16-17,19-22,24H,3,11-12H2,1-2H3/t16?,17-,19?,20-,21-/m1/s1.
What are the key properties of (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol?
(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 338.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 87680937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).