(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H31N5O2 — CID 164687944

IUPAC(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCNc1nccnc1N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(OC)c1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H31N5O2/c1-25-23-24(27-10-9-26-23)28-14-17-13-18(15-28)21(29-20(17)7-4-8-22(29)30)12-16-5-3-6-19(11-16)31-2/h3,5-6,9-11,17-18,20-21H,4,7-8,12-15H2,1-2H3,(H,25,26)/t17-,18+,20+,21+/m1/s1
InChIKeyVWBHMZSIUUFAKC-ZFMNYDKASA-N
MW421.55 g/mol
LogP2.98
Rot. Bonds5

About (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164687944) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164687944
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCNc1nccnc1N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(OC)c1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H31N5O2/c1-25-23-24(27-10-9-26-23)28-14-17-13-18(15-28)21(29-20(17)7-4-8-22(29)30)12-16-5-3-6-19(11-16)31-2/h3,5-6,9-11,17-18,20-21H,4,7-8,12-15H2,1-2H3,(H,25,26)/t17-,18+,20+,21+/m1/s1
InChIKeyVWBHMZSIUUFAKC-ZFMNYDKASA-N
XLogP2.98
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687996
(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694001
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163314815
(1R,2S,8S,9S)-8-benzyl-11-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688905
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-2-amine
CID 163306963
2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
CID 164690924

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164687944) is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CNc1nccnc1N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(OC)c1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is VWBHMZSIUUFAKC-ZFMNYDKASA-N. The full InChI is InChI=1S/C24H31N5O2/c1-25-23-24(27-10-9-26-23)28-14-17-13-18(15-28)21(29-20(17)7-4-8-22(29)30)12-16-5-3-6-19(11-16)31-2/h3,5-6,9-11,17-18,20-21H,4,7-8,12-15H2,1-2H3,(H,25,26)/t17-,18+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 421.55 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164687944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).