3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C24H26N4O3 — CID 10093481

IUPAC3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1C1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIInChI=1S/C24H26N4O3/c1-31-20-9-5-3-6-17(20)16-10-12-27(13-11-16)14-15-28-23(29)22-21(26-24(28)30)18-7-2-4-8-19(18)25-22/h2-9,16,25H,10-15H2,1H3,(H,26,30)
InChIKeyNLRALOPNDFSYJZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.06
Rot. Bonds5

About 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 10093481) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID10093481
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1C1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIInChI=1S/C24H26N4O3/c1-31-20-9-5-3-6-17(20)16-10-12-27(13-11-16)14-15-28-23(29)22-21(26-24(28)30)18-7-2-4-8-19(18)25-22/h2-9,16,25H,10-15H2,1H3,(H,26,30)
InChIKeyNLRALOPNDFSYJZ-UHFFFAOYSA-N
XLogP3.06
TPSA83.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 10093481) is 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1C1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is NLRALOPNDFSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-20-9-5-3-6-17(20)16-10-12-27(13-11-16)14-15-28-23(29)22-21(26-24(28)30)18-7-2-4-8-19(18)25-22/h2-9,16,25H,10-15H2,1H3,(H,26,30).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 418.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 10093481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).