(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione

C29H50N6O4 — CID 154813593

IUPAC(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
SMILESCN1CCC(N2CC[C@H]3CC(=O)N(C)CC(=O)N[C@@H]4C[C@@H](C(=O)NCC[C@H]3C2)N(C(=O)CC(C)(C)C)C4)CC1
InChIInChI=1S/C29H50N6O4/c1-29(2,3)16-27(38)35-18-22-15-24(35)28(39)30-10-6-21-17-34(23-8-11-32(4)12-9-23)13-7-20(21)14-26(37)33(5)19-25(36)31-22/h20-24H,6-19H2,1-5H3,(H,30,39)(H,31,36)/t20-,21-,22+,24-/m0/s1
InChIKeyCUXYONFRQBHSMZ-YCSHWKNNSA-N
MW546.76 g/mol
LogP0.91
Rot. Bonds2

About (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione

(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione (PubChem CID 154813593) has the molecular formula C29H50N6O4 and a molecular weight of 546.76 g/mol. Its IUPAC name is (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione.

Molecular Properties

Compound Name(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
PubChem CID154813593
Molecular FormulaC29H50N6O4
Molecular Weight546.76 g/mol
Exact Mass546.39
IUPAC Name(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
SMILESCN1CCC(N2CC[C@H]3CC(=O)N(C)CC(=O)N[C@@H]4C[C@@H](C(=O)NCC[C@H]3C2)N(C(=O)CC(C)(C)C)C4)CC1
InChIInChI=1S/C29H50N6O4/c1-29(2,3)16-27(38)35-18-22-15-24(35)28(39)30-10-6-21-17-34(23-8-11-32(4)12-9-23)13-7-20(21)14-26(37)33(5)19-25(36)31-22/h20-24H,6-19H2,1-5H3,(H,30,39)(H,31,36)/t20-,21-,22+,24-/m0/s1
InChIKeyCUXYONFRQBHSMZ-YCSHWKNNSA-N
XLogP0.91
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione with MolForge

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Related Compounds

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(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
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Frequently Asked Questions

What is the IUPAC name of (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
The IUPAC name of (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione (CID 154813593) is (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione.
What is the SMILES notation for (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
The canonical SMILES for (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione is CN1CCC(N2CC[C@H]3CC(=O)N(C)CC(=O)N[C@@H]4C[C@@H](C(=O)NCC[C@H]3C2)N(C(=O)CC(C)(C)C)C4)CC1.
What is the InChIKey of (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
The InChIKey is CUXYONFRQBHSMZ-YCSHWKNNSA-N. The full InChI is InChI=1S/C29H50N6O4/c1-29(2,3)16-27(38)35-18-22-15-24(35)28(39)30-10-6-21-17-34(23-8-11-32(4)12-9-23)13-7-20(21)14-26(37)33(5)19-25(36)31-22/h20-24H,6-19H2,1-5H3,(H,30,39)(H,31,36)/t20-,21-,22+,24-/m0/s1.
What are the key properties of (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
(1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione has a molecular weight of 546.76 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,11S,18R)-20-(3,3-dimethylbutanoyl)-14-methyl-8-(1-methylpiperidin-4-yl)-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione is sourced from PubChem (CID 154813593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).