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

C26H33N5O3 — CID 44586525

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C26H33N5O3/c1-18(29-13-15-30(16-14-29)21-11-7-8-12-22(21)34-4)17-31-25(32)24-23(28(3)26(31)33)19-9-5-6-10-20(19)27(24)2/h5-12,18,23-24H,13-17H2,1-4H3
InChIKeyIBHOBZKHIRDAAI-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.66
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586525) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID44586525
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1
InChIInChI=1S/C26H33N5O3/c1-18(29-13-15-30(16-14-29)21-11-7-8-12-22(21)34-4)17-31-25(32)24-23(28(3)26(31)33)19-9-5-6-10-20(19)27(24)2/h5-12,18,23-24H,13-17H2,1-4H3
InChIKeyIBHOBZKHIRDAAI-UHFFFAOYSA-N
XLogP2.66
TPSA59.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione (CID 44586525) is 3-[2-[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-[2-[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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(C(C)CN2C(=O)C3C(c4ccccc4N3C)N(C)C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is IBHOBZKHIRDAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-18(29-13-15-30(16-14-29)21-11-7-8-12-22(21)34-4)17-31-25(32)24-23(28(3)26(31)33)19-9-5-6-10-20(19)27(24)2/h5-12,18,23-24H,13-17H2,1-4H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[2-[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, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[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 44586525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).