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

C25H31N5O3 — CID 44586448

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-17(28-12-14-29(15-13-28)20-10-6-7-11-21(20)33-3)16-30-24(31)23-22(26-25(30)32)18-8-4-5-9-19(18)27(23)2/h4-11,17,22-23H,12-16H2,1-3H3,(H,26,32)
InChIKeyZQYCWXVKNCHKFC-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.32
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586448) 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]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
PubChem CID44586448
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-17(28-12-14-29(15-13-28)20-10-6-7-11-21(20)33-3)16-30-24(31)23-22(26-25(30)32)18-8-4-5-9-19(18)27(23)2/h4-11,17,22-23H,12-16H2,1-3H3,(H,26,32)
InChIKeyZQYCWXVKNCHKFC-UHFFFAOYSA-N
XLogP2.32
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

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Related Compounds

1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
3-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-2,4(1H,3H)-quinazolinedione
CID 122065
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 10340555
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586445
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586524
2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-octahydro-1H-indol-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647852
2-{4-[4-(2-phenoxyphenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 10718893
3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
CID 44586085
3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586328
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586446
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586447
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586486

Frequently Asked Questions

What is the IUPAC name of 3-[2-[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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione (CID 44586448) is 3-[2-[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-[2-[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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(C(C)CN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ZQYCWXVKNCHKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(28-12-14-29(15-13-28)20-10-6-7-11-21(20)33-3)16-30-24(31)23-22(26-25(30)32)18-8-4-5-9-19(18)27(23)2/h4-11,17,22-23H,12-16H2,1-3H3,(H,26,32).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
3-[2-[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, 5 rotatable bonds, 1 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]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).