(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione

C42H27NO3 — CID 102140400

IUPAC(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1cccc3ccc4cccc2c4c31
InChIInChI=1S/C42H27NO3/c1-24-12-8-9-21-31(24)43-38(44)36-37(39(43)45)42(28-17-6-3-7-18-28)35-30-20-11-14-26-23-22-25-13-10-19-29(32(25)33(26)30)34(35)41(36,40(42)46)27-15-4-2-5-16-27/h2-23,36-37H,1H3/t36-,37+,41-,42-/m0/s1
InChIKeyKQJVBUICCMNCHV-FGDVEMDPSA-N
MW593.68 g/mol
LogP7.87
Rot. Bonds3

About (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione

(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione (PubChem CID 102140400) has the molecular formula C42H27NO3 and a molecular weight of 593.68 g/mol. Its IUPAC name is (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione.

Molecular Properties

Compound Name(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione
PubChem CID102140400
Molecular FormulaC42H27NO3
Molecular Weight593.68 g/mol
Exact Mass593.20
IUPAC Name(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1cccc3ccc4cccc2c4c31
InChIInChI=1S/C42H27NO3/c1-24-12-8-9-21-31(24)43-38(44)36-37(39(43)45)42(28-17-6-3-7-18-28)35-30-20-11-14-26-23-22-25-13-10-19-29(32(25)33(26)30)34(35)41(36,40(42)46)27-15-4-2-5-16-27/h2-23,36-37H,1H3/t36-,37+,41-,42-/m0/s1
InChIKeyKQJVBUICCMNCHV-FGDVEMDPSA-N
XLogP7.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione with MolForge

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Related Compounds

(1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 15426014
(1S,16S,17R,21S)-19-(2-ethylphenyl)-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 102140398
(1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724508
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724064
(1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98044889
(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 139045220
4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2833387
(1S,2S,6S,7R)-4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068623
(1R,2S,6S,7R)-4-(2,4-dimethylphenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99692486
(1S,2R,6R,7R)-1,7-diethyl-4-(2-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 26476983
(1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124909059
4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 5036309

Frequently Asked Questions

What is the IUPAC name of (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione?
The IUPAC name of (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione (CID 102140400) is (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione.
What is the SMILES notation for (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione?
The canonical SMILES for (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione is Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1cccc3ccc4cccc2c4c31.
What is the InChIKey of (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione?
The InChIKey is KQJVBUICCMNCHV-FGDVEMDPSA-N. The full InChI is InChI=1S/C42H27NO3/c1-24-12-8-9-21-31(24)43-38(44)36-37(39(43)45)42(28-17-6-3-7-18-28)35-30-20-11-14-26-23-22-25-13-10-19-29(32(25)33(26)30)34(35)41(36,40(42)46)27-15-4-2-5-16-27/h2-23,36-37H,1H3/t36-,37+,41-,42-/m0/s1.
What are the key properties of (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione?
(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione has a molecular weight of 593.68 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione is sourced from PubChem (CID 102140400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).