(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H29N5O2 — CID 171386003

IUPAC(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2Cc4ccccc4C2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C25H29N5O2/c1-16-26-10-9-22(27-16)28-14-19-11-20(15-28)24(30-21(19)7-4-8-23(30)31)25(32)29-12-17-5-2-3-6-18(17)13-29/h2-3,5-6,9-10,19-21,24H,4,7-8,11-15H2,1H3/t19-,20+,21+,24-/m1/s1
InChIKeySHPVHTAYTJGILK-MDAIXWLXSA-N
MW431.54 g/mol
LogP2.53
Rot. Bonds2

About (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171386003) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171386003
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2Cc4ccccc4C2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C25H29N5O2/c1-16-26-10-9-22(27-16)28-14-19-11-20(15-28)24(30-21(19)7-4-8-23(30)31)25(32)29-12-17-5-2-3-6-18(17)13-29/h2-3,5-6,9-10,19-21,24H,4,7-8,11-15H2,1H3/t19-,20+,21+,24-/m1/s1
InChIKeySHPVHTAYTJGILK-MDAIXWLXSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171386003) is (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2Cc4ccccc4C2)N2C(=O)CCC[C@@H]32)n1.
What is the InChIKey of (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SHPVHTAYTJGILK-MDAIXWLXSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-26-10-9-22(27-16)28-14-19-11-20(15-28)24(30-21(19)7-4-8-23(30)31)25(32)29-12-17-5-2-3-6-18(17)13-29/h2-3,5-6,9-10,19-21,24H,4,7-8,11-15H2,1H3/t19-,20+,21+,24-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 431.54 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171386003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).