(1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide

C26H37NO2 — CID 127042781

IUPAC(1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
SMILESCC(C)C1=CC[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C26H37NO2/c1-16(2)22-4-5-23(26(22)8-6-21(28)7-9-26)24(29)27-17(3)25-13-18-10-19(14-25)12-20(11-18)15-25/h4,6,8,16-20,23H,5,7,9-15H2,1-3H3,(H,27,29)/t17?,18?,19?,20?,23-,25?,26-/m1/s1
InChIKeyQURCSFCXEGGZOP-ZTWQVIIFSA-N
MW395.59 g/mol
LogP5.22
Rot. Bonds4

About (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide

(1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide (PubChem CID 127042781) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
PubChem CID127042781
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name(1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
SMILESCC(C)C1=CC[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C26H37NO2/c1-16(2)22-4-5-23(26(22)8-6-21(28)7-9-26)24(29)27-17(3)25-13-18-10-19(14-25)12-20(11-18)15-25/h4,6,8,16-20,23H,5,7,9-15H2,1-3H3,(H,27,29)/t17?,18?,19?,20?,23-,25?,26-/m1/s1
InChIKeyQURCSFCXEGGZOP-ZTWQVIIFSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The IUPAC name of (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide (CID 127042781) is (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide.
What is the SMILES notation for (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The canonical SMILES for (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide is CC(C)C1=CC[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The InChIKey is QURCSFCXEGGZOP-ZTWQVIIFSA-N. The full InChI is InChI=1S/C26H37NO2/c1-16(2)22-4-5-23(26(22)8-6-21(28)7-9-26)24(29)27-17(3)25-13-18-10-19(14-25)12-20(11-18)15-25/h4,6,8,16-20,23H,5,7,9-15H2,1-3H3,(H,27,29)/t17?,18?,19?,20?,23-,25?,26-/m1/s1.
What are the key properties of (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
(1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[1-(1-adamantyl)ethyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide is sourced from PubChem (CID 127042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).