(9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione

C21H25N7O2 — CID 152958648

IUPAC(9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione
SMILESCN1C2=CC=CC1C(=O)Nc1cn(C)nc1C(=O)NC/C=C\CCCn1cc2cn1
InChIInChI=1S/C21H25N7O2/c1-26-14-16-19(25-26)21(30)22-10-5-3-4-6-11-28-13-15(12-23-28)17-8-7-9-18(27(17)2)20(29)24-16/h3,5,7-9,12-14,18H,4,6,10-11H2,1-2H3,(H,22,30)(H,24,29)/b5-3-
InChIKeyUQDAMXRAEILWKC-HYXAFXHYSA-N
MW407.48 g/mol
LogP1.55
Rot. Bonds

About (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione

(9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione (PubChem CID 152958648) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione.

Molecular Properties

Compound Name(9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione
PubChem CID152958648
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione
SMILESCN1C2=CC=CC1C(=O)Nc1cn(C)nc1C(=O)NC/C=C\CCCn1cc2cn1
InChIInChI=1S/C21H25N7O2/c1-26-14-16-19(25-26)21(30)22-10-5-3-4-6-11-28-13-15(12-23-28)17-8-7-9-18(27(17)2)20(29)24-16/h3,5,7-9,12-14,18H,4,6,10-11H2,1-2H3,(H,22,30)(H,24,29)/b5-3-
InChIKeyUQDAMXRAEILWKC-HYXAFXHYSA-N
XLogP1.55
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione with MolForge

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Related Compounds

(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione
CID 140797929
(9Z)-15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,9,13,16,20,22-octaene-12,19-dione
CID 130236143
(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
CID 122472102
(8E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
CID 122472100
17-methyl-10-oxa-4,5,7,13,16,17,20-heptazapentacyclo[20.3.1.12,5.17,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
CID 130473835
10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 90431295
10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 86299140
(1S)-12-methyl-21-oxa-9,12,13,16,27-pentazatetracyclo[20.4.1.13,7.010,14]octacosa-3(28),4,6,10,13,22(27),23-heptaene-8,15,25-trione
CID 155148795
10-methyl-3-oxa-7,10,11,14,21,23,27-heptazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
CID 86299494
6,7-dichloro-3-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-quinoxalin-2-one
CID 115289471
11-methyl-18-oxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 118641119
17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione
CID 122470003

Frequently Asked Questions

What is the IUPAC name of (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione?
The IUPAC name of (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione (CID 152958648) is (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione.
What is the SMILES notation for (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione?
The canonical SMILES for (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione is CN1C2=CC=CC1C(=O)Nc1cn(C)nc1C(=O)NC/C=C\CCCn1cc2cn1.
What is the InChIKey of (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione?
The InChIKey is UQDAMXRAEILWKC-HYXAFXHYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-26-14-16-19(25-26)21(30)22-10-5-3-4-6-11-28-13-15(12-23-28)17-8-7-9-18(27(17)2)20(29)24-16/h3,5,7-9,12-14,18H,4,6,10-11H2,1-2H3,(H,22,30)(H,24,29)/b5-3-.
What are the key properties of (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione?
(9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione has a molecular weight of 407.48 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-16,25-dimethyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,9,14,17,22-heptaene-13,20-dione is sourced from PubChem (CID 152958648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).