16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione

C25H27N7O2 — CID 171547250

IUPAC16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
SMILESC#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCCN(C)CC3)c(c1)NC(=O)CCC2
InChIInChI=1S/C25H27N7O2/c1-3-17-14-23(34)32-11-4-6-22(33)28-20-15-18(27-25-26-16-19(17)24(32)29-25)7-8-21(20)31-10-5-9-30(2)12-13-31/h1,7-8,14-16H,4-6,9-13H2,2H3,(H,28,33)(H,26,27,29)
InChIKeyMTLZBYRCHQTAHB-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.39
Rot. Bonds1

About 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione

16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione (PubChem CID 171547250) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione.

Molecular Properties

Compound Name16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
PubChem CID171547250
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
SMILESC#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCCN(C)CC3)c(c1)NC(=O)CCC2
InChIInChI=1S/C25H27N7O2/c1-3-17-14-23(34)32-11-4-6-22(33)28-20-15-18(27-25-26-16-19(17)24(32)29-25)7-8-21(20)31-10-5-9-30(2)12-13-31/h1,7-8,14-16H,4-6,9-13H2,2H3,(H,28,33)(H,26,27,29)
InChIKeyMTLZBYRCHQTAHB-UHFFFAOYSA-N
XLogP2.39
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione with MolForge

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Related Compounds

16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
CID 171547163
17-ethynyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-15-one
CID 171546906
16-ethynyl-6-(4-methylpiperazin-1-yl)-2,10,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-11,14-dione
CID 171546903
16-ethynyl-15-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,19,20-tetrazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaen-14-one
CID 171546692
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
CID 171547389
6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
CID 56946618
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
6-chloro-10-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946623
16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione
CID 58153897
8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 171547313
6-chloro-3-(4-methyl-1,4-diazepan-1-yl)-1H-quinoxalin-2-one
CID 24853666

Frequently Asked Questions

What is the IUPAC name of 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
The IUPAC name of 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione (CID 171547250) is 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione.
What is the SMILES notation for 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
The canonical SMILES for 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione is C#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCCN(C)CC3)c(c1)NC(=O)CCC2.
What is the InChIKey of 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
The InChIKey is MTLZBYRCHQTAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-17-14-23(34)32-11-4-6-22(33)28-20-15-18(27-25-26-16-19(17)24(32)29-25)7-8-21(20)31-10-5-9-30(2)12-13-31/h1,7-8,14-16H,4-6,9-13H2,2H3,(H,28,33)(H,26,27,29).
What are the key properties of 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione has a molecular weight of 457.54 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione is sourced from PubChem (CID 171547250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).