3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione

C25H31N5O3 — CID 44586617

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)NC3c4ccccc4NC3C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-17(28-13-15-29(16-14-28)20-9-5-6-10-21(20)33-2)11-12-30-24(31)23-22(27-25(30)32)18-7-3-4-8-19(18)26-23/h3-10,17,22-23,26H,11-16H2,1-2H3,(H,27,32)
InChIKeyVQVKAYGUPIBMRC-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.68
Rot. Bonds6

About 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586617) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
PubChem CID44586617
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)NC3c4ccccc4NC3C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-17(28-13-15-29(16-14-28)20-9-5-6-10-21(20)33-2)11-12-30-24(31)23-22(27-25(30)32)18-7-3-4-8-19(18)26-23/h3-10,17,22-23,26H,11-16H2,1-2H3,(H,27,32)
InChIKeyVQVKAYGUPIBMRC-UHFFFAOYSA-N
XLogP2.68
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione (CID 44586617) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(C(C)CCN2C(=O)NC3c4ccccc4NC3C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is VQVKAYGUPIBMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(28-13-15-29(16-14-28)20-9-5-6-10-21(20)33-2)11-12-30-24(31)23-22(27-25(30)32)18-7-3-4-8-19(18)26-23/h3-10,17,22-23,26H,11-16H2,1-2H3,(H,27,32).
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 449.56 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).