(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one

C23H25N5O3 — CID 166685418

IUPAC(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
SMILESC#Cc1cc2cc(c1)-c1cnn3c1NC(C=C3)OC[C@@H]1C[C@@H](OCC)C(=O)N1CCN2
InChIInChI=1S/C23H25N5O3/c1-3-15-9-16-11-17(10-15)24-6-8-27-18(12-20(23(27)29)30-4-2)14-31-21-5-7-28-22(26-21)19(16)13-25-28/h1,5,7,9-11,13,18,20-21,24,26H,4,6,8,12,14H2,2H3/t18-,20+,21?/m0/s1
InChIKeyVNPAOTNFVHHSKG-PALXJHBUSA-N
MW419.49 g/mol
LogP2.20
Rot. Bonds2

About (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one

(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one (PubChem CID 166685418) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one.

Molecular Properties

Compound Name(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
PubChem CID166685418
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
SMILESC#Cc1cc2cc(c1)-c1cnn3c1NC(C=C3)OC[C@@H]1C[C@@H](OCC)C(=O)N1CCN2
InChIInChI=1S/C23H25N5O3/c1-3-15-9-16-11-17(10-15)24-6-8-27-18(12-20(23(27)29)30-4-2)14-31-21-5-7-28-22(26-21)19(16)13-25-28/h1,5,7,9-11,13,18,20-21,24,26H,4,6,8,12,14H2,2H3/t18-,20+,21?/m0/s1
InChIKeyVNPAOTNFVHHSKG-PALXJHBUSA-N
XLogP2.20
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one?
The IUPAC name of (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one (CID 166685418) is (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one.
What is the SMILES notation for (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one?
The canonical SMILES for (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one is C#Cc1cc2cc(c1)-c1cnn3c1NC(C=C3)OC[C@@H]1C[C@@H](OCC)C(=O)N1CCN2.
What is the InChIKey of (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one?
The InChIKey is VNPAOTNFVHHSKG-PALXJHBUSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-15-9-16-11-17(10-15)24-6-8-27-18(12-20(23(27)29)30-4-2)14-31-21-5-7-28-22(26-21)19(16)13-25-28/h1,5,7,9-11,13,18,20-21,24,26H,4,6,8,12,14H2,2H3/t18-,20+,21?/m0/s1.
What are the key properties of (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one?
(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one has a molecular weight of 419.49 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one is sourced from PubChem (CID 166685418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).