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

C26H33N5O3 — CID 44586691

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3Nc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C26H33N5O3/c1-18(29-14-16-30(17-15-29)21-10-6-7-11-22(21)34-3)12-13-31-25(32)23-24(28(2)26(31)33)19-8-4-5-9-20(19)27-23/h4-11,18,23-24,27H,12-17H2,1-3H3
InChIKeyMJSWUYVQRQFXAK-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.03
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586691) 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]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
PubChem CID44586691
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3Nc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C26H33N5O3/c1-18(29-14-16-30(17-15-29)21-10-6-7-11-22(21)34-3)12-13-31-25(32)23-24(28(2)26(31)33)19-8-4-5-9-20(19)27-23/h4-11,18,23-24,27H,12-17H2,1-3H3
InChIKeyMJSWUYVQRQFXAK-UHFFFAOYSA-N
XLogP3.03
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586692
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CID 986067
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CID 40514838
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N'-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]butanimidamide
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1-(2-methoxyphenyl)piperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 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) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(C(C)CCN2C(=O)C3Nc4ccccc4C3N(C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is MJSWUYVQRQFXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-18(29-14-16-30(17-15-29)21-10-6-7-11-22(21)34-3)12-13-31-25(32)23-24(28(2)26(31)33)19-8-4-5-9-20(19)27-23/h4-11,18,23-24,27H,12-17H2,1-3H3.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 463.58 g/mol, XLogP of 3.03, 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]butyl]-1-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).