(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide

C23H26N2O2 — CID 135851423

IUPAC(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)C12CC3C[C@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C23H26N2O2/c26-21-8-7-18-3-1-2-4-19(18)20(21)14-24-25-22(27)23-11-15-5-6-16(12-23)10-17(9-15)13-23/h1-4,7-8,14-17,26H,5-6,9-13H2,(H,25,27)/b24-14+/t15-,16-,17?,23?/m0/s1
InChIKeyBEMNLKXTXOELGW-WSJVDZFBSA-N
MW362.47 g/mol
LogP4.60
Rot. Bonds3

About (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide

(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide (PubChem CID 135851423) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
PubChem CID135851423
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)C12CC3C[C@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C23H26N2O2/c26-21-8-7-18-3-1-2-4-19(18)20(21)14-24-25-22(27)23-11-15-5-6-16(12-23)10-17(9-15)13-23/h1-4,7-8,14-17,26H,5-6,9-13H2,(H,25,27)/b24-14+/t15-,16-,17?,23?/m0/s1
InChIKeyBEMNLKXTXOELGW-WSJVDZFBSA-N
XLogP4.60
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 135708248
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-cyclopropyl-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 3537553
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N-[(Z)-(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135781922
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135691196
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 2643236

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The IUPAC name of (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide (CID 135851423) is (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide.
What is the SMILES notation for (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The canonical SMILES for (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)C12CC3C[C@H](CC[C@@H](C3)C1)C2.
What is the InChIKey of (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The InChIKey is BEMNLKXTXOELGW-WSJVDZFBSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-21-8-7-18-3-1-2-4-19(18)20(21)14-24-25-22(27)23-11-15-5-6-16(12-23)10-17(9-15)13-23/h1-4,7-8,14-17,26H,5-6,9-13H2,(H,25,27)/b24-14+/t15-,16-,17?,23?/m0/s1.
What are the key properties of (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
(3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide is sourced from PubChem (CID 135851423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).