1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide

C26H27N3O5 — CID 137022770

IUPAC1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(C(=O)N/N=C\c3c(O)ccc4ccccc34)CC2)cc1OC
InChIInChI=1S/C26H27N3O5/c1-33-23-10-8-19(15-24(23)34-2)26(32)29-13-11-18(12-14-29)25(31)28-27-16-21-20-6-4-3-5-17(20)7-9-22(21)30/h3-10,15-16,18,30H,11-14H2,1-2H3,(H,28,31)/b27-16-
InChIKeyQODSHQXGIKGHMJ-YUMHPJSZSA-N
MW461.52 g/mol
LogP3.57
Rot. Bonds6

About 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide

1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide (PubChem CID 137022770) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide
PubChem CID137022770
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(C(=O)N/N=C\c3c(O)ccc4ccccc34)CC2)cc1OC
InChIInChI=1S/C26H27N3O5/c1-33-23-10-8-19(15-24(23)34-2)26(32)29-13-11-18(12-14-29)25(31)28-27-16-21-20-6-4-3-5-17(20)7-9-22(21)30/h3-10,15-16,18,30H,11-14H2,1-2H3,(H,28,31)/b27-16-
InChIKeyQODSHQXGIKGHMJ-YUMHPJSZSA-N
XLogP3.57
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide (CID 137022770) is 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide is COc1ccc(C(=O)N2CCC(C(=O)N/N=C\c3c(O)ccc4ccccc34)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is QODSHQXGIKGHMJ-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-33-23-10-8-19(15-24(23)34-2)26(32)29-13-11-18(12-14-29)25(31)28-27-16-21-20-6-4-3-5-17(20)7-9-22(21)30/h3-10,15-16,18,30H,11-14H2,1-2H3,(H,28,31)/b27-16-.
What are the key properties of 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide?
1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 137022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).