(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione

C22H30N6O5 — CID 131915922

IUPAC(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
SMILESCOc1cc2ccc1OCCn1cc(nn1)CNC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C22H30N6O5/c1-13(2)9-17-22(31)24-14(3)20(29)23-11-16-12-28(27-26-16)7-8-33-18-6-5-15(21(30)25-17)10-19(18)32-4/h5-6,10,12-14,17H,7-9,11H2,1-4H3,(H,23,29)(H,24,31)(H,25,30)/t14-,17-/m1/s1
InChIKeyAGTGJXVGWDNSBB-RHSMWYFYSA-N
MW458.52 g/mol
LogP0.64
Rot. Bonds3

About (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione

(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione (PubChem CID 131915922) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione.

Molecular Properties

Compound Name(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
PubChem CID131915922
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
SMILESCOc1cc2ccc1OCCn1cc(nn1)CNC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C22H30N6O5/c1-13(2)9-17-22(31)24-14(3)20(29)23-11-16-12-28(27-26-16)7-8-33-18-6-5-15(21(30)25-17)10-19(18)32-4/h5-6,10,12-14,17H,7-9,11H2,1-4H3,(H,23,29)(H,24,31)(H,25,30)/t14-,17-/m1/s1
InChIKeyAGTGJXVGWDNSBB-RHSMWYFYSA-N
XLogP0.64
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione with MolForge

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Related Compounds

(21R,24R)-7-chloro-24-methyl-21-(2-methylpropyl)-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131920496
(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
(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
(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
(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
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
CID 131890371
(13S,16S,19R)-8-chloro-13,19-dimethyl-16-propan-2-yl-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 131895768
(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131926135
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-(3-methylsulfanylpropanoyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131906225
(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-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 131902227
(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
(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,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione?
The IUPAC name of (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione (CID 131915922) is (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione.
What is the SMILES notation for (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione?
The canonical SMILES for (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione is COc1cc2ccc1OCCn1cc(nn1)CNC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC2=O.
What is the InChIKey of (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione?
The InChIKey is AGTGJXVGWDNSBB-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-13(2)9-17-22(31)24-14(3)20(29)23-11-16-12-28(27-26-16)7-8-33-18-6-5-15(21(30)25-17)10-19(18)32-4/h5-6,10,12-14,17H,7-9,11H2,1-4H3,(H,23,29)(H,24,31)(H,25,30)/t14-,17-/m1/s1.
What are the key properties of (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione?
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione has a molecular weight of 458.52 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione is sourced from PubChem (CID 131915922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).