(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one

C25H28N4O2 — CID 137127814

IUPAC(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one
SMILESCCC1=C/C2=N\C(CO)/C=C\CC3CNC(=O)c4cc([nH]c43)-c3cccc(c31)NC2C
InChIInChI=1S/C25H28N4O2/c1-3-15-10-21-14(2)27-20-9-5-8-18(23(15)20)22-11-19-24(29-22)16(12-26-25(19)31)6-4-7-17(13-30)28-21/h4-5,7-11,14,16-17,27,29-30H,3,6,12-13H2,1-2H3,(H,26,31)/b7-4-,28-21+
InChIKeyDPFRGXMYKGCBEI-VZLQJXESSA-N
MW416.53 g/mol
LogP3.88
Rot. Bonds2

About (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one

(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one (PubChem CID 137127814) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one.

Molecular Properties

Compound Name(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one
PubChem CID137127814
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one
SMILESCCC1=C/C2=N\C(CO)/C=C\CC3CNC(=O)c4cc([nH]c43)-c3cccc(c31)NC2C
InChIInChI=1S/C25H28N4O2/c1-3-15-10-21-14(2)27-20-9-5-8-18(23(15)20)22-11-19-24(29-22)16(12-26-25(19)31)6-4-7-17(13-30)28-21/h4-5,7-11,14,16-17,27,29-30H,3,6,12-13H2,1-2H3,(H,26,31)/b7-4-,28-21+
InChIKeyDPFRGXMYKGCBEI-VZLQJXESSA-N
XLogP3.88
TPSA89.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one?
The IUPAC name of (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one (CID 137127814) is (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one.
What is the SMILES notation for (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one?
The canonical SMILES for (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one is CCC1=C/C2=N\C(CO)/C=C\CC3CNC(=O)c4cc([nH]c43)-c3cccc(c31)NC2C.
What is the InChIKey of (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one?
The InChIKey is DPFRGXMYKGCBEI-VZLQJXESSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-15-10-21-14(2)27-20-9-5-8-18(23(15)20)22-11-19-24(29-22)16(12-26-25(19)31)6-4-7-17(13-30)28-21/h4-5,7-11,14,16-17,27,29-30H,3,6,12-13H2,1-2H3,(H,26,31)/b7-4-,28-21+.
What are the key properties of (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one?
(15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one has a molecular weight of 416.53 g/mol, XLogP of 3.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z)-21-ethyl-17-(hydroxymethyl)-24-methyl-7,11,18,23-tetrazapentacyclo[17.3.2.16,9.05,22.08,13]pentacosa-1,3,5(22),6(25),8,15,18,20-octaen-10-one is sourced from PubChem (CID 137127814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).