5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione

C31H39N5O4 — CID 154939935

IUPAC5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione
SMILESCOc1cn(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4[C@@H]3C[C@H]4CC[C@H](C)[C@H](C4)C3)c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C31H39N5O4/c1-18-10-11-19-12-20(18)14-23(13-19)35-21-6-5-7-22(35)16-24(15-21)36-26-9-4-3-8-25(26)32-28(30(36)38)34-17-27(40-2)29(37)33-31(34)39/h3-4,8-9,17-24H,5-7,10-16H2,1-2H3,(H,33,37,39)/t18-,19-,20+,21-,22+,23+,24?/m0/s1
InChIKeyWFMYMQDDCAAXGY-ROCZWOCESA-N
MW545.68 g/mol
LogP4.02
Rot. Bonds4

About 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione

5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione (PubChem CID 154939935) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione
PubChem CID154939935
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione
SMILESCOc1cn(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4[C@@H]3C[C@H]4CC[C@H](C)[C@H](C4)C3)c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C31H39N5O4/c1-18-10-11-19-12-20(18)14-23(13-19)35-21-6-5-7-22(35)16-24(15-21)36-26-9-4-3-8-25(26)32-28(30(36)38)34-17-27(40-2)29(37)33-31(34)39/h3-4,8-9,17-24H,5-7,10-16H2,1-2H3,(H,33,37,39)/t18-,19-,20+,21-,22+,23+,24?/m0/s1
InChIKeyWFMYMQDDCAAXGY-ROCZWOCESA-N
XLogP4.02
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione (CID 154939935) is 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione is COc1cn(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4[C@@H]3C[C@H]4CC[C@H](C)[C@H](C4)C3)c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione?
The InChIKey is WFMYMQDDCAAXGY-ROCZWOCESA-N. The full InChI is InChI=1S/C31H39N5O4/c1-18-10-11-19-12-20(18)14-23(13-19)35-21-6-5-7-22(35)16-24(15-21)36-26-9-4-3-8-25(26)32-28(30(36)38)34-17-27(40-2)29(37)33-31(34)39/h3-4,8-9,17-24H,5-7,10-16H2,1-2H3,(H,33,37,39)/t18-,19-,20+,21-,22+,23+,24?/m0/s1.
What are the key properties of 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione?
5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione has a molecular weight of 545.68 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 154939935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).