2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline

C29H36N6O2 — CID 166162635

IUPAC2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccccc1N)c1ccc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc2c1C
InChIInChI=1S/C29H36N6O2/c1-20-21(25(31)22-7-2-3-8-24(22)30)9-10-23-26(20)32-28(33-27(23)34-13-6-17-36-18-16-34)37-19-29-11-4-14-35(29)15-5-12-29/h2-3,7-10,31H,4-6,11-19,30H2,1H3/b31-25-
InChIKeyVXUFZROQWACIJU-GDWJVWIDSA-N
MW500.65 g/mol
LogP4.17
Rot. Bonds6

About 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline

2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline (PubChem CID 166162635) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline.

Molecular Properties

Compound Name2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline
PubChem CID166162635
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccccc1N)c1ccc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc2c1C
InChIInChI=1S/C29H36N6O2/c1-20-21(25(31)22-7-2-3-8-24(22)30)9-10-23-26(20)32-28(33-27(23)34-13-6-17-36-18-16-34)37-19-29-11-4-14-35(29)15-5-12-29/h2-3,7-10,31H,4-6,11-19,30H2,1H3/b31-25-
InChIKeyVXUFZROQWACIJU-GDWJVWIDSA-N
XLogP4.17
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline?
The IUPAC name of 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) is 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline.
What is the SMILES notation for 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline?
The canonical SMILES for 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline is [H]/N=C(\c1ccccc1N)c1ccc2c(N3CCCOCC3)nc(OCC34CCCN3CCC4)nc2c1C.
What is the InChIKey of 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline?
The InChIKey is VXUFZROQWACIJU-GDWJVWIDSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-20-21(25(31)22-7-2-3-8-24(22)30)9-10-23-26(20)32-28(33-27(23)34-13-6-17-36-18-16-34)37-19-29-11-4-14-35(29)15-5-12-29/h2-3,7-10,31H,4-6,11-19,30H2,1H3/b31-25-.
What are the key properties of 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline?
2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline has a molecular weight of 500.65 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-4-(1,4-oxazepan-4-yl)quinazoline-7-carboximidoyl]aniline is sourced from PubChem (CID 166162635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).