(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one

C24H27BrN4O2 — CID 153423704

IUPAC(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one
SMILESC[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ncc(Br)cn3)c3ccccc34)C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C24H27BrN4O2/c1-14-17-10-21-24(8-9-28(21)13-15(17)6-7-20(14)30)18-4-2-3-5-19(18)29(22(24)31)23-26-11-16(25)12-27-23/h2-5,11-12,14-15,17,20-21,30H,6-10,13H2,1H3/t14-,15+,17-,20+,21+,24+/m1/s1
InChIKeyNLWUPTQHUUKQCD-ZTBGKNEKSA-N
MW483.41 g/mol
LogP3.66
Rot. Bonds1

About (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one

(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one (PubChem CID 153423704) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one
PubChem CID153423704
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one
SMILESC[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ncc(Br)cn3)c3ccccc34)C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C24H27BrN4O2/c1-14-17-10-21-24(8-9-28(21)13-15(17)6-7-20(14)30)18-4-2-3-5-19(18)29(22(24)31)23-26-11-16(25)12-27-23/h2-5,11-12,14-15,17,20-21,30H,6-10,13H2,1H3/t14-,15+,17-,20+,21+,24+/m1/s1
InChIKeyNLWUPTQHUUKQCD-ZTBGKNEKSA-N
XLogP3.66
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one?
The IUPAC name of (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one (CID 153423704) is (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one.
What is the SMILES notation for (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one?
The canonical SMILES for (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one is C[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ncc(Br)cn3)c3ccccc34)C[C@@H]2CC[C@@H]1O.
What is the InChIKey of (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one?
The InChIKey is NLWUPTQHUUKQCD-ZTBGKNEKSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-14-17-10-21-24(8-9-28(21)13-15(17)6-7-20(14)30)18-4-2-3-5-19(18)29(22(24)31)23-26-11-16(25)12-27-23/h2-5,11-12,14-15,17,20-21,30H,6-10,13H2,1H3/t14-,15+,17-,20+,21+,24+/m1/s1.
What are the key properties of (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one?
(1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one has a molecular weight of 483.41 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aR,8S,9R,9aS,10aS)-1'-(5-bromopyrimidin-2-yl)-8-hydroxy-9-methylspiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-2'-one is sourced from PubChem (CID 153423704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).