3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione

C25H31N5O3 — CID 44586524

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-26-19-9-5-4-8-18(19)22-23(26)24(31)30(25(32)27(22)2)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)33-3/h4-11,22-23H,12-17H2,1-3H3
InChIKeyVYVHLZRIUNDLHU-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.27
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586524) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID44586524
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-26-19-9-5-4-8-18(19)22-23(26)24(31)30(25(32)27(22)2)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)33-3/h4-11,22-23H,12-17H2,1-3H3
InChIKeyVYVHLZRIUNDLHU-UHFFFAOYSA-N
XLogP2.27
TPSA59.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (CID 44586524) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(CCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is VYVHLZRIUNDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-26-19-9-5-4-8-18(19)22-23(26)24(31)30(25(32)27(22)2)17-14-28-12-15-29(16-13-28)20-10-6-7-11-21(20)33-3/h4-11,22-23H,12-17H2,1-3H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 449.56 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).