(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C30H29NO3 — CID 163116650

IUPAC(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCCCCCOc1ccc(N2C(=O)[C@H]3[C@@H]4c5ccccc5[C@H](c5cc(C)ccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C30H29NO3/c1-3-4-7-16-34-20-13-11-19(12-14-20)31-29(32)27-25-21-8-5-6-9-22(21)26(28(27)30(31)33)24-17-18(2)10-15-23(24)25/h5-6,8-15,17,25-28H,3-4,7,16H2,1-2H3/t25-,26-,27+,28+/m1/s1
InChIKeyABDXANPUQUNBIW-VIJSPRBVSA-N
MW451.57 g/mol
LogP5.96
Rot. Bonds6

About (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 163116650) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID163116650
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCCCCCOc1ccc(N2C(=O)[C@H]3[C@@H]4c5ccccc5[C@H](c5cc(C)ccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C30H29NO3/c1-3-4-7-16-34-20-13-11-19(12-14-20)31-29(32)27-25-21-8-5-6-9-22(21)26(28(27)30(31)33)24-17-18(2)10-15-23(24)25/h5-6,8-15,17,25-28H,3-4,7,16H2,1-2H3/t25-,26-,27+,28+/m1/s1
InChIKeyABDXANPUQUNBIW-VIJSPRBVSA-N
XLogP5.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15R,19S)-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 162806072
(1S,8R,15R,19S)-4,11-ditert-butyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 98169535
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675518
1-ethyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71675731
(15R,19S)-1-ethyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163177659
(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163137320
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675637
(15S,19S)-17-(4-butoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6999663
(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163140584
16,18-dioxo-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125591
(15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163167895

Frequently Asked Questions

What is the IUPAC name of (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163116650) is (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CCCCCOc1ccc(N2C(=O)[C@H]3[C@@H]4c5ccccc5[C@H](c5cc(C)ccc54)[C@@H]3C2=O)cc1.
What is the InChIKey of (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is ABDXANPUQUNBIW-VIJSPRBVSA-N. The full InChI is InChI=1S/C30H29NO3/c1-3-4-7-16-34-20-13-11-19(12-14-20)31-29(32)27-25-21-8-5-6-9-22(21)26(28(27)30(31)33)24-17-18(2)10-15-23(24)25/h5-6,8-15,17,25-28H,3-4,7,16H2,1-2H3/t25-,26-,27+,28+/m1/s1.
What are the key properties of (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
(1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 451.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,15S,19S)-4-methyl-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163116650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).