7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole

C23H25N5O2 — CID 3818506

IUPAC7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc(N2CCN(c3ncnc4c3[nH]c3cc(OC)ccc34)CC2C)c1
InChIInChI=1S/C23H25N5O2/c1-15-13-27(9-10-28(15)16-5-4-6-17(11-16)29-2)23-22-21(24-14-25-23)19-8-7-18(30-3)12-20(19)26-22/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3
InChIKeyJFNBVHIZCVRYRZ-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.84
Rot. Bonds4

About 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole

7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 3818506) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID3818506
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc(N2CCN(c3ncnc4c3[nH]c3cc(OC)ccc34)CC2C)c1
InChIInChI=1S/C23H25N5O2/c1-15-13-27(9-10-28(15)16-5-4-6-17(11-16)29-2)23-22-21(24-14-25-23)19-8-7-18(30-3)12-20(19)26-22/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3
InChIKeyJFNBVHIZCVRYRZ-UHFFFAOYSA-N
XLogP3.84
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166394513
7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
CID 2015860
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
1-(4-methoxyphenyl)-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 11896077
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
7-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrimido[5,4-b]indole
CID 51422174
4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
CID 70992721
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 5222134

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 3818506) is 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole is COc1cccc(N2CCN(c3ncnc4c3[nH]c3cc(OC)ccc34)CC2C)c1.
What is the InChIKey of 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is JFNBVHIZCVRYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-13-27(9-10-28(15)16-5-4-6-17(11-16)29-2)23-22-21(24-14-25-23)19-8-7-18(30-3)12-20(19)26-22/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3.
What are the key properties of 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 403.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3818506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).