3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione

C25H31N5O3 — CID 44586618

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-27-19-9-4-3-8-18(19)22-23(27)24(31)30(25(32)26-22)13-7-12-28-14-16-29(17-15-28)20-10-5-6-11-21(20)33-2/h3-6,8-11,22-23H,7,12-17H2,1-2H3,(H,26,32)
InChIKeyJVIAJLYNNPKZAI-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.32
Rot. Bonds6

About 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586618) 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]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
PubChem CID44586618
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-27-19-9-4-3-8-18(19)22-23(27)24(31)30(25(32)26-22)13-7-12-28-14-16-29(17-15-28)20-10-5-6-11-21(20)33-2/h3-6,8-11,22-23H,7,12-17H2,1-2H3,(H,26,32)
InChIKeyJVIAJLYNNPKZAI-UHFFFAOYSA-N
XLogP2.32
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10667433
CID 10667433
CID 122065
CID 122065
CID 10340555
CID 10340555
CID 44586445
CID 44586445
CID 44586524
CID 44586524
CID 23647852
CID 23647852
CID 10718893
CID 10718893
CID 44586085
CID 44586085
CID 44586328
CID 44586328
CID 44586446
CID 44586446
CID 44586447
CID 44586447
CID 44586448
CID 44586448

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione (CID 44586618) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(CCCN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is JVIAJLYNNPKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-27-19-9-4-3-8-18(19)22-23(27)24(31)30(25(32)26-22)13-7-12-28-14-16-29(17-15-28)20-10-5-6-11-21(20)33-2/h3-6,8-11,22-23H,7,12-17H2,1-2H3,(H,26,32).
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 449.56 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 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]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).