(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione

C30H36N6O4 — CID 131933414

IUPAC(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cn(nn2)CCOc2cccc1c2
InChIInChI=1S/C30H36N6O4/c37-28-23-12-7-13-25(18-23)40-15-14-36-20-24(34-35-36)19-31-29(38)26(16-21-8-3-1-4-9-21)33-30(39)27(32-28)17-22-10-5-2-6-11-22/h1,3-4,7-9,12-13,18,20,22,26-27H,2,5-6,10-11,14-17,19H2,(H,31,38)(H,32,37)(H,33,39)/t26-,27+/m1/s1
InChIKeyVKZQRXQWUJYRJH-SXOMAYOGSA-N
MW544.66 g/mol
LogP2.78
Rot. Bonds4

About (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione

(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione (PubChem CID 131933414) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione.

Molecular Properties

Compound Name(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
PubChem CID131933414
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
SMILESO=C1N[C@@H](CC2CCCCC2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cn(nn2)CCOc2cccc1c2
InChIInChI=1S/C30H36N6O4/c37-28-23-12-7-13-25(18-23)40-15-14-36-20-24(34-35-36)19-31-29(38)26(16-21-8-3-1-4-9-21)33-30(39)27(32-28)17-22-10-5-2-6-11-22/h1,3-4,7-9,12-13,18,20,22,26-27H,2,5-6,10-11,14-17,19H2,(H,31,38)(H,32,37)(H,33,39)/t26-,27+/m1/s1
InChIKeyVKZQRXQWUJYRJH-SXOMAYOGSA-N
XLogP2.78
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione with MolForge

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Related Compounds

(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
(12R,15R)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131927374
(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131900817
(13R,16S,19R)-19-benzyl-13-methyl-16-propan-2-yl-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
CID 131907127
(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-24-methyl-18-(2-methylpropyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
CID 131927008
(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone
CID 135088687
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131948377
(12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone
CID 131929104
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702
(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 135103075
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764
(7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131900538

Frequently Asked Questions

What is the IUPAC name of (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?
The IUPAC name of (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione (CID 131933414) is (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione.
What is the SMILES notation for (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?
The canonical SMILES for (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione is O=C1N[C@@H](CC2CCCCC2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cn(nn2)CCOc2cccc1c2.
What is the InChIKey of (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?
The InChIKey is VKZQRXQWUJYRJH-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H36N6O4/c37-28-23-12-7-13-25(18-23)40-15-14-36-20-24(34-35-36)19-31-29(38)26(16-21-8-3-1-4-9-21)33-30(39)27(32-28)17-22-10-5-2-6-11-22/h1,3-4,7-9,12-13,18,20,22,26-27H,2,5-6,10-11,14-17,19H2,(H,31,38)(H,32,37)(H,33,39)/t26-,27+/m1/s1.
What are the key properties of (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione?
(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione has a molecular weight of 544.66 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15S)-12-benzyl-15-(cyclohexylmethyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione is sourced from PubChem (CID 131933414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).