5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione

C29H27NO4 — CID 102236750

IUPAC5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione
SMILESCCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1ccc(OC)cc1-4)-c1cc(OC)ccc1CC3
InChIInChI=1S/C29H27NO4/c1-4-13-30-28(31)26-20-11-7-16-5-9-18(33-2)14-22(16)24(20)25-21(27(26)29(30)32)12-8-17-6-10-19(34-3)15-23(17)25/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3
InChIKeyJPCMUCFZPYJNCZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.24
Rot. Bonds4

About 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione

5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione (PubChem CID 102236750) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione.

Molecular Properties

Compound Name5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione
PubChem CID102236750
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione
SMILESCCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1ccc(OC)cc1-4)-c1cc(OC)ccc1CC3
InChIInChI=1S/C29H27NO4/c1-4-13-30-28(31)26-20-11-7-16-5-9-18(33-2)14-22(16)24(20)25-21(27(26)29(30)32)12-8-17-6-10-19(34-3)15-23(17)25/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3
InChIKeyJPCMUCFZPYJNCZ-UHFFFAOYSA-N
XLogP5.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione with MolForge

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Related Compounds

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CID 748433
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
(3-Methoxynaphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 7534925
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 44578605
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methoxyphenyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56646862
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CID 56933897
10-(1,3-Dioxoisoindolin-2-yl)decyl-tris(4-methoxyphenyl)phosphonium
CID 70693782
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553

Frequently Asked Questions

What is the IUPAC name of 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?
The IUPAC name of 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione (CID 102236750) is 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione.
What is the SMILES notation for 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?
The canonical SMILES for 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione is CCCN1C(=O)c2c3c(c4c(c2C1=O)CCc1ccc(OC)cc1-4)-c1cc(OC)ccc1CC3.
What is the InChIKey of 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?
The InChIKey is JPCMUCFZPYJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-4-13-30-28(31)26-20-11-7-16-5-9-18(33-2)14-22(16)24(20)25-21(27(26)29(30)32)12-8-17-6-10-19(34-3)15-23(17)25/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3.
What are the key properties of 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione?
5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione has a molecular weight of 453.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione is sourced from PubChem (CID 102236750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).