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

C27H35N5O3 — CID 44586693

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C27H35N5O3/c1-19(30-15-17-31(18-16-30)22-11-7-8-12-23(22)35-4)13-14-32-26(33)25-24(29(3)27(32)34)20-9-5-6-10-21(20)28(25)2/h5-12,19,24-25H,13-18H2,1-4H3
InChIKeyXPIKZGSOZVTAGC-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.05
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586693) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID44586693
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C27H35N5O3/c1-19(30-15-17-31(18-16-30)22-11-7-8-12-23(22)35-4)13-14-32-26(33)25-24(29(3)27(32)34)20-9-5-6-10-21(20)28(25)2/h5-12,19,24-25H,13-18H2,1-4H3
InChIKeyXPIKZGSOZVTAGC-UHFFFAOYSA-N
XLogP3.05
TPSA59.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
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-[4-(2-phenoxyphenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 10718893
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]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586448
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586486
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586487
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
CID 44586522

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-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]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (CID 44586693) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-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]butyl]-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]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(C(C)CCN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is XPIKZGSOZVTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-19(30-15-17-31(18-16-30)22-11-7-8-12-23(22)35-4)13-14-32-26(33)25-24(29(3)27(32)34)20-9-5-6-10-21(20)28(25)2/h5-12,19,24-25H,13-18H2,1-4H3.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 477.61 g/mol, XLogP of 3.05, 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]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).