(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate

C24H28NO4P — CID 134466996

IUPAC(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
SMILESCCC1CCC2C1C(N)(OC(=O)c1ccc3ccccc3c1)C1(P)CC(=O)C2(C)O1
InChIInChI=1S/C24H28NO4P/c1-3-14-10-11-18-20(14)24(25,23(30)13-19(26)22(18,2)29-23)28-21(27)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18,20H,3,10-11,13,25,30H2,1-2H3
InChIKeyDIKHTUAOFDOBFG-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.04
Rot. Bonds3

About (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate

(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate (PubChem CID 134466996) has the molecular formula C24H28NO4P and a molecular weight of 425.47 g/mol. Its IUPAC name is (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate.

Molecular Properties

Compound Name(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
PubChem CID134466996
Molecular FormulaC24H28NO4P
Molecular Weight425.47 g/mol
Exact Mass425.18
IUPAC Name(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
SMILESCCC1CCC2C1C(N)(OC(=O)c1ccc3ccccc3c1)C1(P)CC(=O)C2(C)O1
InChIInChI=1S/C24H28NO4P/c1-3-14-10-11-18-20(14)24(25,23(30)13-19(26)22(18,2)29-23)28-21(27)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18,20H,3,10-11,13,25,30H2,1-2H3
InChIKeyDIKHTUAOFDOBFG-UHFFFAOYSA-N
XLogP4.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
The IUPAC name of (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate (CID 134466996) is (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate.
What is the SMILES notation for (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
The canonical SMILES for (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate is CCC1CCC2C1C(N)(OC(=O)c1ccc3ccccc3c1)C1(P)CC(=O)C2(C)O1.
What is the InChIKey of (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
The InChIKey is DIKHTUAOFDOBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO4P/c1-3-14-10-11-18-20(14)24(25,23(30)13-19(26)22(18,2)29-23)28-21(27)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18,20H,3,10-11,13,25,30H2,1-2H3.
What are the key properties of (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
(7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-5-ethyl-1-methyl-10-oxo-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate is sourced from PubChem (CID 134466996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).