3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C32H33ClFN5O4 — CID 170089466

IUPAC3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(C)CC1(COc2nc(N3CC4CCC(N4)C3C(=O)O)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1
InChIInChI=1S/C32H33ClFN5O4/c1-38(2)15-32(9-10-32)16-43-31-36-27-22(29(37-31)39-14-18-7-8-24(35-18)28(39)30(41)42)13-23(33)25(26(27)34)21-12-19(40)11-17-5-3-4-6-20(17)21/h3-6,11-13,18,24,28,35,40H,7-10,14-16H2,1-2H3,(H,41,42)
InChIKeyAHDBOMYTQMQZGV-UHFFFAOYSA-N
MW606.10 g/mol
LogP5.06
Rot. Bonds8

About 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 170089466) has the molecular formula C32H33ClFN5O4 and a molecular weight of 606.10 g/mol. Its IUPAC name is 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID170089466
Molecular FormulaC32H33ClFN5O4
Molecular Weight606.10 g/mol
Exact Mass605.22
IUPAC Name3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(C)CC1(COc2nc(N3CC4CCC(N4)C3C(=O)O)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1
InChIInChI=1S/C32H33ClFN5O4/c1-38(2)15-32(9-10-32)16-43-31-36-27-22(29(37-31)39-14-18-7-8-24(35-18)28(39)30(41)42)13-23(33)25(26(27)34)21-12-19(40)11-17-5-3-4-6-20(17)21/h3-6,11-13,18,24,28,35,40H,7-10,14-16H2,1-2H3,(H,41,42)
InChIKeyAHDBOMYTQMQZGV-UHFFFAOYSA-N
XLogP5.06
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Related Compounds

4-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-[(1S,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
CID 175637187
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166080566
tert-butyl (1R,5R,6R)-3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171770112
4-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-[3-(2-hydroxypropyl)-5-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol
CID 175637182
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-(dimethylamino)-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386808
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-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638252
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 165123850
[(3R,8R)-8-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 170406616
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[methyl(propyl)amino]ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170387180
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 165123765
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638313

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 170089466) is 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CN(C)CC1(COc2nc(N3CC4CCC(N4)C3C(=O)O)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1.
What is the InChIKey of 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is AHDBOMYTQMQZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O4/c1-38(2)15-32(9-10-32)16-43-31-36-27-22(29(37-31)39-14-18-7-8-24(35-18)28(39)30(41)42)13-23(33)25(26(27)34)21-12-19(40)11-17-5-3-4-6-20(17)21/h3-6,11-13,18,24,28,35,40H,7-10,14-16H2,1-2H3,(H,41,42).
What are the key properties of 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 606.10 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 170089466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).