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

C26H33N5O3 — CID 44586692

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C26H33N5O3/c1-27-20-10-5-4-9-19(20)23-24(27)25(32)31(26(33)28(23)2)14-8-13-29-15-17-30(18-16-29)21-11-6-7-12-22(21)34-3/h4-7,9-12,23-24H,8,13-18H2,1-3H3
InChIKeyGHEQXBUDBXAXFF-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.66
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586692) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID44586692
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C26H33N5O3/c1-27-20-10-5-4-9-19(20)23-24(27)25(32)31(26(33)28(23)2)14-8-13-29-15-17-30(18-16-29)21-11-6-7-12-22(21)34-3/h4-7,9-12,23-24H,8,13-18H2,1-3H3
InChIKeyGHEQXBUDBXAXFF-UHFFFAOYSA-N
XLogP2.66
TPSA59.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
CID 44586691
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 11315538
2-ethyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]phthalazine-1,4-dione
CID 110184124
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
(8aS)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 986067
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 44586746
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 54755411
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (CID 44586692) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(CCCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is GHEQXBUDBXAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-27-20-10-5-4-9-19(20)23-24(27)25(32)31(26(33)28(23)2)14-8-13-29-15-17-30(18-16-29)21-11-6-7-12-22(21)34-3/h4-7,9-12,23-24H,8,13-18H2,1-3H3.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 463.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 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]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).