4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol

C32H36N4O3 — CID 166162533

IUPAC4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
SMILESCc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H36N4O3/c1-22-25(28-20-24(37)19-23-7-2-3-8-26(23)28)9-10-27-29(22)33-31(34-30(27)35-13-6-17-38-18-16-35)39-21-32-11-4-14-36(32)15-5-12-32/h2-3,7-10,19-20,37H,4-6,11-18,21H2,1H3
InChIKeyXDGHGPHEJQYJRU-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.70
Rot. Bonds5

About 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol

4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166162533) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
PubChem CID166162533
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
SMILESCc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H36N4O3/c1-22-25(28-20-24(37)19-23-7-2-3-8-26(23)28)9-10-27-29(22)33-31(34-30(27)35-13-6-17-38-18-16-35)39-21-32-11-4-14-36(32)15-5-12-32/h2-3,7-10,19-20,37H,4-6,11-18,21H2,1H3
InChIKeyXDGHGPHEJQYJRU-UHFFFAOYSA-N
XLogP5.70
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol
CID 166162612
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-oxazepan-3-one
CID 166162551
4-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-7-yl]naphthalen-2-ol
CID 166162548
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one
CID 166162608
2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline
CID 166162635
5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol
CID 166162594
4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166140003
3-[(1R,5S)-3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanoic acid
CID 167400147
2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 167400159
1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
CID 169228136
1-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-piperidin-1-ylbutan-1-one
CID 162766664
4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1-oxa-2,7-diazaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176801187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol (CID 166162533) is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol is Cc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is XDGHGPHEJQYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-22-25(28-20-24(37)19-23-7-2-3-8-26(23)28)9-10-27-29(22)33-31(34-30(27)35-13-6-17-38-18-16-35)39-21-32-11-4-14-36(32)15-5-12-32/h2-3,7-10,19-20,37H,4-6,11-18,21H2,1H3.
What are the key properties of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol?
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 524.67 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166162533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).