1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one

C21H22N4O3 — CID 134134126

IUPAC1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3ccc(-c4ccc(OC)nc4)cc23)C1
InChIInChI=1S/C21H22N4O3/c1-3-20(26)25-9-8-16(12-25)28-21-17-10-14(4-6-18(17)23-13-24-21)15-5-7-19(27-2)22-11-15/h4-7,10-11,13,16H,3,8-9,12H2,1-2H3/t16-/m0/s1
InChIKeyMFERHFDJHINZES-INIZCTEOSA-N
MW378.43 g/mol
LogP3.09
Rot. Bonds5

About 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 134134126) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID134134126
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3ccc(-c4ccc(OC)nc4)cc23)C1
InChIInChI=1S/C21H22N4O3/c1-3-20(26)25-9-8-16(12-25)28-21-17-10-14(4-6-18(17)23-13-24-21)15-5-7-19(27-2)22-11-15/h4-7,10-11,13,16H,3,8-9,12H2,1-2H3/t16-/m0/s1
InChIKeyMFERHFDJHINZES-INIZCTEOSA-N
XLogP3.09
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one (CID 134134126) is 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3ccc(-c4ccc(OC)nc4)cc23)C1.
What is the InChIKey of 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is MFERHFDJHINZES-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-20(26)25-9-8-16(12-25)28-21-17-10-14(4-6-18(17)23-13-24-21)15-5-7-19(27-2)22-11-15/h4-7,10-11,13,16H,3,8-9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 378.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 134134126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).