1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C30H34FN5O5 — CID 66763723

IUPAC1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(C(=O)CN2CC[C@H](O)C2)CC1
InChIInChI=1S/C30H34FN5O5/c1-18-11-21-23(34-18)3-4-25(29(21)31)41-30-22-12-26(39-2)27(13-24(22)32-17-33-30)40-16-19-5-9-36(10-6-19)28(38)15-35-8-7-20(37)14-35/h3-4,11-13,17,19-20,34,37H,5-10,14-16H2,1-2H3/t20-/m0/s1
InChIKeyQOKFETOAPKDFBR-FQEVSTJZSA-N
MW563.63 g/mol
LogP4.04
Rot. Bonds8

About 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 66763723) has the molecular formula C30H34FN5O5 and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID66763723
Molecular FormulaC30H34FN5O5
Molecular Weight563.63 g/mol
Exact Mass563.25
IUPAC Name1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(C(=O)CN2CC[C@H](O)C2)CC1
InChIInChI=1S/C30H34FN5O5/c1-18-11-21-23(34-18)3-4-25(29(21)31)41-30-22-12-26(39-2)27(13-24(22)32-17-33-30)40-16-19-5-9-36(10-6-19)28(38)15-35-8-7-20(37)14-35/h3-4,11-13,17,19-20,34,37H,5-10,14-16H2,1-2H3/t20-/m0/s1
InChIKeyQOKFETOAPKDFBR-FQEVSTJZSA-N
XLogP4.04
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 66763723) is 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(C(=O)CN2CC[C@H](O)C2)CC1.
What is the InChIKey of 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is QOKFETOAPKDFBR-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34FN5O5/c1-18-11-21-23(34-18)3-4-25(29(21)31)41-30-22-12-26(39-2)27(13-24(22)32-17-33-30)40-16-19-5-9-36(10-6-19)28(38)15-35-8-7-20(37)14-35/h3-4,11-13,17,19-20,34,37H,5-10,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 563.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66763723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).