5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one

C25H21N7O — CID 147766337

IUPAC5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one
SMILESCn1ncc2c1CNCc1cccc(c1)-c1cncc(c1)NC(=O)c1n[nH]c3ccc-2cc13
InChIInChI=1S/C25H21N7O/c1-32-23-14-26-10-15-3-2-4-16(7-15)18-8-19(12-27-11-18)29-25(33)24-20-9-17(21(23)13-28-32)5-6-22(20)30-31-24/h2-9,11-13,26H,10,14H2,1H3,(H,29,33)(H,30,31)
InChIKeyHFBLPCSDGAUXLI-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.88
Rot. Bonds

About 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one

5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one (PubChem CID 147766337) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one.

Molecular Properties

Compound Name5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one
PubChem CID147766337
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one
SMILESCn1ncc2c1CNCc1cccc(c1)-c1cncc(c1)NC(=O)c1n[nH]c3ccc-2cc13
InChIInChI=1S/C25H21N7O/c1-32-23-14-26-10-15-3-2-4-16(7-15)18-8-19(12-27-11-18)29-25(33)24-20-9-17(21(23)13-28-32)5-6-22(20)30-31-24/h2-9,11-13,26H,10,14H2,1H3,(H,29,33)(H,30,31)
InChIKeyHFBLPCSDGAUXLI-UHFFFAOYSA-N
XLogP3.88
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one?
The IUPAC name of 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one (CID 147766337) is 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one.
What is the SMILES notation for 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one?
The canonical SMILES for 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one is Cn1ncc2c1CNCc1cccc(c1)-c1cncc(c1)NC(=O)c1n[nH]c3ccc-2cc13.
What is the InChIKey of 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one?
The InChIKey is HFBLPCSDGAUXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-32-23-14-26-10-15-3-2-4-16(7-15)18-8-19(12-27-11-18)29-25(33)24-20-9-17(21(23)13-28-32)5-6-22(20)30-31-24/h2-9,11-13,26H,10,14H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one?
5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one has a molecular weight of 435.49 g/mol, XLogP of 3.88, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5,8,17,20,23,24-heptazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one is sourced from PubChem (CID 147766337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).