4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole

C23H23N5O2 — CID 658729

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIInChI=1S/C23H23N5O2/c1-15-2-4-18-17(10-15)21-22(26-18)23(25-13-24-21)28-8-6-27(7-9-28)12-16-3-5-19-20(11-16)30-14-29-19/h2-5,10-11,13,26H,6-9,12,14H2,1H3
InChIKeyBBBWTSWRVUCTEN-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.47
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole (PubChem CID 658729) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
PubChem CID658729
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIInChI=1S/C23H23N5O2/c1-15-2-4-18-17(10-15)21-22(26-18)23(25-13-24-21)28-8-6-27(7-9-28)12-16-3-5-19-20(11-16)30-14-29-19/h2-5,10-11,13,26H,6-9,12,14H2,1H3
InChIKeyBBBWTSWRVUCTEN-UHFFFAOYSA-N
XLogP3.47
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole (CID 658729) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole is Cc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
The InChIKey is BBBWTSWRVUCTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-2-4-18-17(10-15)21-22(26-18)23(25-13-24-21)28-8-6-27(7-9-28)12-16-3-5-19-20(11-16)30-14-29-19/h2-5,10-11,13,26H,6-9,12,14H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole has a molecular weight of 401.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 658729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).