4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol

C31H35N5O — CID 167399915

IUPAC4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol
SMILESCN1CCC(Cc2nc(N3[C@@H]4CC[C@H]3CNC4)c3ccc(-c4cc(O)cc5ccccc45)cc3n2)CC1
InChIInChI=1S/C31H35N5O/c1-35-12-10-20(11-13-35)14-30-33-29-16-22(28-17-25(37)15-21-4-2-3-5-26(21)28)6-9-27(29)31(34-30)36-23-7-8-24(36)19-32-18-23/h2-6,9,15-17,20,23-24,32,37H,7-8,10-14,18-19H2,1H3/t23-,24+
InChIKeyNAILSDMPMFYGMR-PSWAGMNNSA-N
MW493.66 g/mol
LogP4.98
Rot. Bonds4

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 167399915) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol
PubChem CID167399915
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol
SMILESCN1CCC(Cc2nc(N3[C@@H]4CC[C@H]3CNC4)c3ccc(-c4cc(O)cc5ccccc45)cc3n2)CC1
InChIInChI=1S/C31H35N5O/c1-35-12-10-20(11-13-35)14-30-33-29-16-22(28-17-25(37)15-21-4-2-3-5-26(21)28)6-9-27(29)31(34-30)36-23-7-8-24(36)19-32-18-23/h2-6,9,15-17,20,23-24,32,37H,7-8,10-14,18-19H2,1H3/t23-,24+
InChIKeyNAILSDMPMFYGMR-PSWAGMNNSA-N
XLogP4.98
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol (CID 167399915) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol is CN1CCC(Cc2nc(N3[C@@H]4CC[C@H]3CNC4)c3ccc(-c4cc(O)cc5ccccc45)cc3n2)CC1.
What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is NAILSDMPMFYGMR-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H35N5O/c1-35-12-10-20(11-13-35)14-30-33-29-16-22(28-17-25(37)15-21-4-2-3-5-26(21)28)6-9-27(29)31(34-30)36-23-7-8-24(36)19-32-18-23/h2-6,9,15-17,20,23-24,32,37H,7-8,10-14,18-19H2,1H3/t23-,24+.
What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol?
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 493.66 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[(1-methylpiperidin-4-yl)methyl]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167399915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).