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

C29H34N6O — CID 167400335

IUPAC4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)CCN(C)c1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
InChIInChI=1S/C29H34N6O/c1-33(2)12-13-34(3)29-31-27-15-20(26-16-23(36)14-19-6-4-5-7-24(19)26)8-11-25(27)28(32-29)35-17-21-9-10-22(18-35)30-21/h4-8,11,14-16,21-22,30,36H,9-10,12-13,17-18H2,1-3H3/t21-,22+
InChIKeyWFBQVQRQNYWBOQ-SZPZYZBQSA-N
MW482.63 g/mol
LogP4.09
Rot. Bonds6

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

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 167400335) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol
PubChem CID167400335
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol
SMILESCN(C)CCN(C)c1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
InChIInChI=1S/C29H34N6O/c1-33(2)12-13-34(3)29-31-27-15-20(26-16-23(36)14-19-6-4-5-7-24(19)26)8-11-25(27)28(32-29)35-17-21-9-10-22(18-35)30-21/h4-8,11,14-16,21-22,30,36H,9-10,12-13,17-18H2,1-3H3/t21-,22+
InChIKeyWFBQVQRQNYWBOQ-SZPZYZBQSA-N
XLogP4.09
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide
CID 162766141
3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 162766642
4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 167399826
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylazetidin-2-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766624
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 162766139
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol
CID 162766408
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087473
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170117642
4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766561
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521427
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490
2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]propane-1,3-diol
CID 162765776

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol (CID 167400335) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol is CN(C)CCN(C)c1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.
What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is WFBQVQRQNYWBOQ-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H34N6O/c1-33(2)12-13-34(3)29-31-27-15-20(26-16-23(36)14-19-6-4-5-7-24(19)26)8-11-25(27)28(32-29)35-17-21-9-10-22(18-35)30-21/h4-8,11,14-16,21-22,30,36H,9-10,12-13,17-18H2,1-3H3/t21-,22+.
What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol?
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 482.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(dimethylamino)ethyl-methylamino]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167400335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).