(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

C30H37N5O4 — CID 157013348

IUPAC(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
SMILESC[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cccnc4)C3)CN2C1=O
InChIInChI=1S/C30H37N5O4/c1-20-29(38)35-18-22-15-24(19-34(17-22)30(39)23-9-6-14-31-16-23)26(35)10-5-11-27(36)33-25(28(37)32-20)13-12-21-7-3-2-4-8-21/h2-4,6-9,14,16,20,22,24-26H,5,10-13,15,17-19H2,1H3,(H,32,37)(H,33,36)/t20-,22+,24-,25+,26+/m1/s1
InChIKeyANZKSYIRRNBUAH-ZRCDDJQWSA-N
MW531.66 g/mol
LogP2.18
Rot. Bonds4

About (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (PubChem CID 157013348) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

Molecular Properties

Compound Name(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
PubChem CID157013348
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
SMILESC[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cccnc4)C3)CN2C1=O
InChIInChI=1S/C30H37N5O4/c1-20-29(38)35-18-22-15-24(19-34(17-22)30(39)23-9-6-14-31-16-23)26(35)10-5-11-27(36)33-25(28(37)32-20)13-12-21-7-3-2-4-8-21/h2-4,6-9,14,16,20,22,24-26H,5,10-13,15,17-19H2,1H3,(H,32,37)(H,33,36)/t20-,22+,24-,25+,26+/m1/s1
InChIKeyANZKSYIRRNBUAH-ZRCDDJQWSA-N
XLogP2.18
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione with MolForge

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Related Compounds

(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013556
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014776
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013447
(1R,2S,8S,11R,15S)-17-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015895
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013778
[(3S)-3-(2-phenylethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 26392215
(1R,2S,8R,11S,15S)-11,17-dibenzyl-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015562
(1R,2S,8R,11S,15S)-11-benzyl-17-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014104
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157011329
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
1-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyridin-3-ylethanone
CID 166617541
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The IUPAC name of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (CID 157013348) is (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.
What is the SMILES notation for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The canonical SMILES for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cccnc4)C3)CN2C1=O.
What is the InChIKey of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The InChIKey is ANZKSYIRRNBUAH-ZRCDDJQWSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-20-29(38)35-18-22-15-24(19-34(17-22)30(39)23-9-6-14-31-16-23)26(35)10-5-11-27(36)33-25(28(37)32-20)13-12-21-7-3-2-4-8-21/h2-4,6-9,14,16,20,22,24-26H,5,10-13,15,17-19H2,1H3,(H,32,37)(H,33,36)/t20-,22+,24-,25+,26+/m1/s1.
What are the key properties of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione has a molecular weight of 531.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is sourced from PubChem (CID 157013348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).