16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one

C19H21N5O — CID 137121352

IUPAC16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
SMILESCc1cc2ncc3n2nc1NCCCCCNC(=O)c1cccc-3c1
InChIInChI=1S/C19H21N5O/c1-13-10-17-22-12-16-14-6-5-7-15(11-14)19(25)21-9-4-2-3-8-20-18(13)23-24(16)17/h5-7,10-12H,2-4,8-9H2,1H3,(H,20,23)(H,21,25)
InChIKeyMNLGADFJLRAREQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.03
Rot. Bonds

About 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one

16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one (PubChem CID 137121352) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one.

Molecular Properties

Compound Name16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
PubChem CID137121352
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
SMILESCc1cc2ncc3n2nc1NCCCCCNC(=O)c1cccc-3c1
InChIInChI=1S/C19H21N5O/c1-13-10-17-22-12-16-14-6-5-7-15(11-14)19(25)21-9-4-2-3-8-20-18(13)23-24(16)17/h5-7,10-12H,2-4,8-9H2,1H3,(H,20,23)(H,21,25)
InChIKeyMNLGADFJLRAREQ-UHFFFAOYSA-N
XLogP3.03
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one with MolForge

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Related Compounds

16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one
CID 136592371
11-[2-(2-methoxyethoxy)ethyl]-8,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
CID 136592386
6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
CID 101208249
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CID 71447485
3,6-bis(3-methylsulfinylphenyl)imidazo[1,2-b]pyridazine
CID 155537745
2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione
CID 101009266
3-[6-(cyclohexylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 25102960
3-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)phenol
CID 126672883
N-[3-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)phenyl]acetamide
CID 90480157
17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol
CID 136592379
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Frequently Asked Questions

What is the IUPAC name of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
The IUPAC name of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one (CID 137121352) is 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one.
What is the SMILES notation for 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
The canonical SMILES for 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one is Cc1cc2ncc3n2nc1NCCCCCNC(=O)c1cccc-3c1.
What is the InChIKey of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
The InChIKey is MNLGADFJLRAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-10-17-22-12-16-14-6-5-7-15(11-14)19(25)21-9-4-2-3-8-20-18(13)23-24(16)17/h5-7,10-12H,2-4,8-9H2,1H3,(H,20,23)(H,21,25).
What are the key properties of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one?
16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one has a molecular weight of 335.41 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one is sourced from PubChem (CID 137121352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).