[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C24H26N4O2 — CID 54664881

IUPAC[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2cncnc2)[C@H](CO)N3)cc1
InChIInChI=1S/C24H26N4O2/c1-30-19-5-2-17(3-6-19)18-4-7-22-21(10-18)24-20(23(14-29)27-22)8-9-28(24)13-16-11-25-15-26-12-16/h2-7,10-12,15,20,23-24,27,29H,8-9,13-14H2,1H3/t20-,23+,24-/m1/s1
InChIKeyQUUNHEGGVLSPMA-FGCOXFRFSA-N
MW402.50 g/mol
LogP3.50
Rot. Bonds5

About [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664881) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664881
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2cncnc2)[C@H](CO)N3)cc1
InChIInChI=1S/C24H26N4O2/c1-30-19-5-2-17(3-6-19)18-4-7-22-21(10-18)24-20(23(14-29)27-22)8-9-28(24)13-16-11-25-15-26-12-16/h2-7,10-12,15,20,23-24,27,29H,8-9,13-14H2,1H3/t20-,23+,24-/m1/s1
InChIKeyQUUNHEGGVLSPMA-FGCOXFRFSA-N
XLogP3.50
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664881) is [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2cncnc2)[C@H](CO)N3)cc1.
What is the InChIKey of [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is QUUNHEGGVLSPMA-FGCOXFRFSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-30-19-5-2-17(3-6-19)18-4-7-22-21(10-18)24-20(23(14-29)27-22)8-9-28(24)13-16-11-25-15-26-12-16/h2-7,10-12,15,20,23-24,27,29H,8-9,13-14H2,1H3/t20-,23+,24-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 402.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(pyrimidin-5-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).