1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one

C18H21N5O2 — CID 2022681

IUPAC1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
SMILESCOc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1
InChIInChI=1S/C18H21N5O2/c1-25-12-5-6-14-13(10-12)16-17(22-14)18(21-11-20-16)19-7-3-9-23-8-2-4-15(23)24/h5-6,10-11,22H,2-4,7-9H2,1H3,(H,19,20,21)
InChIKeyVPMWWEYQBKGSBU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.54
Rot. Bonds6

About 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 2022681) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
PubChem CID2022681
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
SMILESCOc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1
InChIInChI=1S/C18H21N5O2/c1-25-12-5-6-14-13(10-12)16-17(22-14)18(21-11-20-16)19-7-3-9-23-8-2-4-15(23)24/h5-6,10-11,22H,2-4,7-9H2,1H3,(H,19,20,21)
InChIKeyVPMWWEYQBKGSBU-UHFFFAOYSA-N
XLogP2.54
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one (CID 2022681) is 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one is COc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1.
What is the InChIKey of 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is VPMWWEYQBKGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-25-12-5-6-14-13(10-12)16-17(22-14)18(21-11-20-16)19-7-3-9-23-8-2-4-15(23)24/h5-6,10-11,22H,2-4,7-9H2,1H3,(H,19,20,21).
What are the key properties of 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 339.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 2022681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).