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

C24H29N5O3 — CID 44586447

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1
InChIInChI=1S/C24H29N5O3/c1-26-18-8-4-3-7-17(18)21-22(26)23(30)29(24(31)25-21)16-13-27-11-14-28(15-12-27)19-9-5-6-10-20(19)32-2/h3-10,21-22H,11-16H2,1-2H3,(H,25,31)
InChIKeyVPPJCZINKXLYCI-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.93
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione (PubChem CID 44586447) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
PubChem CID44586447
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1
InChIInChI=1S/C24H29N5O3/c1-26-18-8-4-3-7-17(18)21-22(26)23(30)29(24(31)25-21)16-13-27-11-14-28(15-12-27)19-9-5-6-10-20(19)32-2/h3-10,21-22H,11-16H2,1-2H3,(H,25,31)
InChIKeyVPPJCZINKXLYCI-UHFFFAOYSA-N
XLogP1.93
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
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]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 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) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione is COc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4N(C)C3C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is VPPJCZINKXLYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-26-18-8-4-3-7-17(18)21-22(26)23(30)29(24(31)25-21)16-13-27-11-14-28(15-12-27)19-9-5-6-10-20(19)32-2/h3-10,21-22H,11-16H2,1-2H3,(H,25,31).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 435.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 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]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 44586447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).