3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

C29H35N5O3 — CID 118499639

IUPAC3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21
InChIInChI=1S/C29H35N5O3/c1-32-26-19-30-25-10-8-21(17-24(25)28(26)34(29(32)35)23-7-5-15-36-20-23)22-9-11-27(31-18-22)37-16-6-14-33-12-3-2-4-13-33/h8-11,17-19,23H,2-7,12-16,20H2,1H3/t23-/m0/s1
InChIKeyQSVMUHYIHOFSRB-QHCPKHFHSA-N
MW501.63 g/mol
LogP4.56
Rot. Bonds7

About 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118499639) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
PubChem CID118499639
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21
InChIInChI=1S/C29H35N5O3/c1-32-26-19-30-25-10-8-21(17-24(25)28(26)34(29(32)35)23-7-5-15-36-20-23)22-9-11-27(31-18-22)37-16-6-14-33-12-3-2-4-13-33/h8-11,17-19,23H,2-7,12-16,20H2,1H3/t23-/m0/s1
InChIKeyQSVMUHYIHOFSRB-QHCPKHFHSA-N
XLogP4.56
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118499639) is 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21.
What is the InChIKey of 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is QSVMUHYIHOFSRB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-32-26-19-30-25-10-8-21(17-24(25)28(26)34(29(32)35)23-7-5-15-36-20-23)22-9-11-27(31-18-22)37-16-6-14-33-12-3-2-4-13-33/h8-11,17-19,23H,2-7,12-16,20H2,1H3/t23-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 501.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-oxan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118499639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).